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KEYORGANICS-ZINC01393165

 MMsINC code: MMs02101186
Type: Neutral
Formula: C15H13ClN4S
SMILES:   Clc1ccc(cc1)CSc1nnc(n1N)-c1ccccc1
InChI:   InChI=1/C15H13ClN4S/c16-13-8-6-11(7-9-13)10-21-15-19-18-14(20(15)17)12-4-2-1-3-5-12/h1-9H,10,17H2

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Potential Energy
Epot(MMFF94)=63.8607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.816 g/mol  logS: -6.7743  SlogP: 3.871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037208  Sterimol/B1: 3.64136  Sterimol/B2: 3.64302  Sterimol/B3: 3.76205
  Sterimol/B4: 3.9366  Sterimol/L: 19.3859 
 
 Surface and Volume Properties
  Accessible surface: 555.801  Positive charged surface: 265.976  Negative charged surface: 289.825  Volume: 284.25
  Hydrophobic surface: 430.888  Hydrophilic surface: 124.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.