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ENAMINE-ZINC02642558

 MMsINC code: MMs01269784
Type: Neutral
Formula: C15H13ClN6OS
SMILES:   Clc1ncccc1NC(=O)CSc1nnnn1-c1cc(ccc1)C
InChI:   InChI=1/C15H13ClN6OS/c1-10-4-2-5-11(8-10)22-15(19-20-21-22)24-9-13(23)18-12-6-3-7-17-14(12)16/h2-8H,9H2,1H3,(H,18,23)

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Potential Energy
Epot(MMFF94)=112.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.829 g/mol  logS: -4.93423  SlogP: 2.74992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268012  Sterimol/B1: 2.53997  Sterimol/B2: 3.7011  Sterimol/B3: 4.08107
  Sterimol/B4: 6.29256  Sterimol/L: 18.2548 
 
 Surface and Volume Properties
  Accessible surface: 586.311  Positive charged surface: 278.551  Negative charged surface: 273.749  Volume: 307.625
  Hydrophobic surface: 460.086  Hydrophilic surface: 126.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.