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ENAMINE-ZINC03266984

 MMsINC code: MMs01340155
Type: Neutral
Formula: C11H12Cl2N2S
SMILES:   Clc1cc(ccc1Cl)CSC=1NCCCN=1
InChI:   InChI=1/C11H12Cl2N2S/c12-9-3-2-8(6-10(9)13)7-16-11-14-4-1-5-15-11/h2-3,6H,1,4-5,7H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=6.93007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.203 g/mol  logS: -4.49281  SlogP: 3.8423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730556  Sterimol/B1: 2.41072  Sterimol/B2: 3.58724  Sterimol/B3: 3.63701
  Sterimol/B4: 5.90352  Sterimol/L: 15.6055 
 
 Surface and Volume Properties
  Accessible surface: 483.538  Positive charged surface: 269.834  Negative charged surface: 213.704  Volume: 236.625
  Hydrophobic surface: 396.572  Hydrophilic surface: 86.966
 
 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.