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PUBCHEM-ZINC06135633

 MMsINC code: MMs03555958
Type: Neutral
Formula: C24H26N6O2S
SMILES:   S(Cc1nc(O)c2c(n1)cccc2)c1nnc(n1CC)C(NC(=O)c1ccccc1)C(C)C
InChI:   InChI=1/C24H26N6O2S/c1-4-30-21(20(15(2)3)27-22(31)16-10-6-5-7-11-16)28-29-24(30)33-14-19-25-18-13-9-8-12-17(18)23(32)26-19/h5-13,15,20H,4,14H2,1-3H3,(H,27,31)(H,25,26,32)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.578 g/mol  logS: -6.60291  SlogP: 4.9945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532851  Sterimol/B1: 2.46364  Sterimol/B2: 2.71738  Sterimol/B3: 6.30187
  Sterimol/B4: 8.54729  Sterimol/L: 22.434 
 
 Surface and Volume Properties
  Accessible surface: 757.164  Positive charged surface: 436.736  Negative charged surface: 315.053  Volume: 437.75
  Hydrophobic surface: 518.532  Hydrophilic surface: 238.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.