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KEYORGANICS-ZINC03884438

 MMsINC code: MMs02114348
Type: Tautomer
Formula: C11H17ClN2S
SMILES:   Clc1sc(cn1)CN(CC1CC1)CCC
InChI:   InChI=1/C11H17ClN2S/c1-2-5-14(7-9-3-4-9)8-10-6-13-11(12)15-10/h6,9H,2-5,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.79 g/mol  logS: -2.7726  SlogP: 3.6849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125224  Sterimol/B1: 2.21716  Sterimol/B2: 3.26658  Sterimol/B3: 3.33582
  Sterimol/B4: 7.63205  Sterimol/L: 14.0152 
 
 Surface and Volume Properties
  Accessible surface: 462.775  Positive charged surface: 275.369  Negative charged surface: 187.406  Volume: 237.125
  Hydrophobic surface: 365.625  Hydrophilic surface: 97.15
 
 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:


MMs02114347
KEYORGANICS-ZINC03884438