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ENAMINE-ZINC06084770

 MMsINC code: MMs01654281
Type: Neutral
Formula: C12H11ClN2OS
SMILES:   Clc1ccc(N2C(=O)C3N(CCC3)C2=S)cc1
InChI:   InChI=1/C12H11ClN2OS/c13-8-3-5-9(6-4-8)15-11(16)10-2-1-7-14(10)12(15)17/h3-6,10H,1-2,7H2/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=83.6687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.752 g/mol  logS: -4.51093  SlogP: 2.4359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954158  Sterimol/B1: 2.75573  Sterimol/B2: 3.52712  Sterimol/B3: 4.00687
  Sterimol/B4: 5.31775  Sterimol/L: 14.4423 
 
 Surface and Volume Properties
  Accessible surface: 460.495  Positive charged surface: 230.784  Negative charged surface: 229.71  Volume: 231.25
  Hydrophobic surface: 361.578  Hydrophilic surface: 98.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.