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ENAMINE-ZINC03183880

 MMsINC code: MMs01298676
Type: Neutral
Formula: C14H12Cl2N2OS
SMILES:   Clc1c(cccc1Cl)Cc1sc(nc1)NC(=O)CC=C
InChI:   InChI=1/C14H12Cl2N2OS/c1-2-4-12(19)18-14-17-8-10(20-14)7-9-5-3-6-11(15)13(9)16/h2-3,5-6,8H,1,4,7H2,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=60.9937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.235 g/mol  logS: -5.17437  SlogP: 4.55527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762674  Sterimol/B1: 3.73844  Sterimol/B2: 4.04084  Sterimol/B3: 4.56995
  Sterimol/B4: 4.67171  Sterimol/L: 16.2651 
 
 Surface and Volume Properties
  Accessible surface: 543.651  Positive charged surface: 270.242  Negative charged surface: 273.41  Volume: 280.625
  Hydrophobic surface: 422.921  Hydrophilic surface: 120.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.