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KEYORGANICS-ZINC03884437

 MMsINC code: MMs02114346
Type: Tautomer
Formula: C10H15ClN2S
SMILES:   Clc1sc(cn1)CN1CCCCCC1
InChI:   InChI=1/C10H15ClN2S/c11-10-12-7-9(14-10)8-13-5-3-1-2-4-6-13/h7H,1-6,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.763 g/mol  logS: -2.57083  SlogP: 3.4389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190397  Sterimol/B1: 2.59732  Sterimol/B2: 3.72272  Sterimol/B3: 4.1993
  Sterimol/B4: 4.92004  Sterimol/L: 12.8198 
 
 Surface and Volume Properties
  Accessible surface: 420.842  Positive charged surface: 252.541  Negative charged surface: 168.301  Volume: 212.875
  Hydrophobic surface: 388.825  Hydrophilic surface: 32.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02114345
KEYORGANICS-ZINC03884437