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ASINEX-ZINC00422483

 MMsINC code: MMs00134328
Type: Neutral
Formula: C13H15N5O2S
SMILES:   S(CC(=O)Nc1ccc(OC)cc1)c1nc(N)cc(n1)N
InChI:   InChI=1/C13H15N5O2S/c1-20-9-4-2-8(3-5-9)16-12(19)7-21-13-17-10(14)6-11(15)18-13/h2-6H,7H2,1H3,(H,16,19)(H4,14,15,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.362 g/mol  logS: -4.02197  SlogP: 1.3804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109866  Sterimol/B1: 2.53629  Sterimol/B2: 3.06099  Sterimol/B3: 4.12409
  Sterimol/B4: 4.38467  Sterimol/L: 19.4011 
 
 Surface and Volume Properties
  Accessible surface: 557.424  Positive charged surface: 377.811  Negative charged surface: 179.612  Volume: 271.5
  Hydrophobic surface: 286.966  Hydrophilic surface: 270.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.