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ENAMINE-ZINC03426628

 MMsINC code: MMs01434903
Type: Neutral
Formula: C12H15ClN2S
SMILES:   Clc1cc(\N=C/2\SCC(N\2)(C)C)ccc1C
InChI:   InChI=1/C12H15ClN2S/c1-8-4-5-9(6-10(8)13)14-11-15-12(2,3)7-16-11/h4-6H,7H2,1-3H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=37.6619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.785 g/mol  logS: -4.4276  SlogP: 3.75092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951627  Sterimol/B1: 3.33116  Sterimol/B2: 3.51751  Sterimol/B3: 3.58837
  Sterimol/B4: 5.39349  Sterimol/L: 12.7433 
 
 Surface and Volume Properties
  Accessible surface: 462.423  Positive charged surface: 239.416  Negative charged surface: 223.007  Volume: 239.625
  Hydrophobic surface: 358.32  Hydrophilic surface: 104.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.