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PUBCHEM-ZINC06460186

 MMsINC code: MMs03748143
Type: Neutral
Formula: C20H16N8O2S
SMILES:   S(CC(=O)Nc1cc2[nH]ncc2cc1)c1nnc(n1Cc1occc1)-c1nccnc1
InChI:   InChI=1/C20H16N8O2S/c29-18(24-14-4-3-13-9-23-25-16(13)8-14)12-31-20-27-26-19(17-10-21-5-6-22-17)28(20)11-15-2-1-7-30-15/h1-10H,11-12H2,(H,23,25)(H,24,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.468 g/mol  logS: -5.43733  SlogP: 3.2499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448161  Sterimol/B1: 2.26322  Sterimol/B2: 2.37862  Sterimol/B3: 5.45103
  Sterimol/B4: 8.39676  Sterimol/L: 21.4703 
 
 Surface and Volume Properties
  Accessible surface: 688.957  Positive charged surface: 439.378  Negative charged surface: 244.653  Volume: 378.75
  Hydrophobic surface: 485.726  Hydrophilic surface: 203.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.