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PUBCHEM-ZINC01466105

 MMsINC code: MMs02809858
Type: Neutral
Formula: C23H21N5O5S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)C(N2C(=O)c3c(cccc3)C2=
O)C)cc1
InChI:   InChI=1/C23H21N5O5S/c1-13-12-14(2)25-23(24-13)27-34(32,33)17-10-8-16(9-11-17)26-20(29)15(3)28-21(30)18-6-4-5-7-19(18)22(28)31/h4-12,15H,1-3H3,(H,26,29)(H,24,25,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.517 g/mol  logS: -6.05159  SlogP: 2.51744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562579  Sterimol/B1: 2.71353  Sterimol/B2: 3.54344  Sterimol/B3: 5.23044
  Sterimol/B4: 7.9067  Sterimol/L: 21.5951 
 
 Surface and Volume Properties
  Accessible surface: 730.08  Positive charged surface: 397.889  Negative charged surface: 332.191  Volume: 419
  Hydrophobic surface: 507.63  Hydrophilic surface: 222.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.