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CHEMBRIDGE-ZINC01789701

 MMsINC code: MMs00697685
Type: Neutral
Formula: C11H13ClN4S
SMILES:   Clc1ccccc1-c1nnc(SCCC)n1N
InChI:   InChI=1/C11H13ClN4S/c1-2-7-17-11-15-14-10(16(11)13)8-5-3-4-6-9(8)12/h3-6H,2,7,13H2,1H3

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Potential Energy
Epot(MMFF94)=47.2691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.772 g/mol  logS: -5.53538  SlogP: 2.8144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026046  Sterimol/B1: 2.55645  Sterimol/B2: 3.23715  Sterimol/B3: 4.32185
  Sterimol/B4: 4.44024  Sterimol/L: 16.5492 
 
 Surface and Volume Properties
  Accessible surface: 487.659  Positive charged surface: 261.674  Negative charged surface: 225.984  Volume: 241.25
  Hydrophobic surface: 339.726  Hydrophilic surface: 147.933
 
 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.