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PUBCHEM-ZINC04822506

 MMsINC code: MMs03175200
Type: Neutral
Formula: C25H18N10O2S2
SMILES:   S(C(C(NC(=O)c1ccccc1)C(Sc1ncnc2[nH]cnc12)=O)c1cccnc1)c1ncnc2
[nH]cnc12
InChI:   InChI=1/C25H18N10O2S2/c36-22(14-5-2-1-3-6-14)35-16(25(37)39-24-18-21(30-11-28-18)32-13-34-24)19(15-7-4-8-26-9-15)38-23-17-20(29-10-27-17)31-12-33-23/h1-13,16,19H,(H,35,36)(H,27,29,31,33)(H,28,30,32,34)/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.619 g/mol  logS: -8.8562  SlogP: 3.4606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103301  Sterimol/B1: 2.56798  Sterimol/B2: 3.28243  Sterimol/B3: 4.95442
  Sterimol/B4: 12.6524  Sterimol/L: 17.9528 
 
 Surface and Volume Properties
  Accessible surface: 792.163  Positive charged surface: 559.998  Negative charged surface: 232.165  Volume: 469
  Hydrophobic surface: 496.563  Hydrophilic surface: 295.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.