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IBS-ZINC02351501

 MMsINC code: MMs01840526
Type: Neutral
Formula: C15H13N3O2S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1[nH]c2cccnc2n1
InChI:   InChI=1/C15H13N3O2S/c1-20-11-6-4-10(5-7-11)13(19)9-21-15-17-12-3-2-8-16-14(12)18-15/h2-8H,9H2,1H3,(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.354 g/mol  logS: -5.55627  SlogP: 2.9415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00447357  Sterimol/B1: 2.37437  Sterimol/B2: 2.37657  Sterimol/B3: 2.59422
  Sterimol/B4: 7.10479  Sterimol/L: 17.6704 
 
 Surface and Volume Properties
  Accessible surface: 541.094  Positive charged surface: 338.879  Negative charged surface: 202.215  Volume: 272.125
  Hydrophobic surface: 386.029  Hydrophilic surface: 155.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.