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ASINEX-ZINC00897243

 MMsINC code: MMs00211599
Type: Neutral
Formula: C17H16ClN5OS
SMILES:   Clc1cc(NC(=O)CSc2nnc(n2C)-c2ccncc2)ccc1C
InChI:   InChI=1/C17H16ClN5OS/c1-11-3-4-13(9-14(11)18)20-15(24)10-25-17-22-21-16(23(17)2)12-5-7-19-8-6-12/h3-9H,10H2,1-2H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.868 g/mol  logS: -5.81924  SlogP: 3.92892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128397  Sterimol/B1: 2.65297  Sterimol/B2: 3.27353  Sterimol/B3: 3.50776
  Sterimol/B4: 4.62995  Sterimol/L: 20.699 
 
 Surface and Volume Properties
  Accessible surface: 628.399  Positive charged surface: 374.322  Negative charged surface: 254.077  Volume: 332.625
  Hydrophobic surface: 494.641  Hydrophilic surface: 133.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.