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ENAMINE-ZINC03430528

 MMsINC code: MMs01437248
Type: Neutral
Formula: C18H16Cl2N2OS
SMILES:   Clc1cc(Cl)ccc1CNC(=O)CCCc1sc2c(n1)cccc2
InChI:   InChI=1/C18H16Cl2N2OS/c19-13-9-8-12(14(20)10-13)11-21-17(23)6-3-7-18-22-15-4-1-2-5-16(15)24-18/h1-2,4-5,8-10H,3,6-7,11H2,(H,21,23)

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Potential Energy
Epot(MMFF94)=39.1311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.311 g/mol  logS: -5.42958  SlogP: 5.50857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02978  Sterimol/B1: 2.70759  Sterimol/B2: 3.25143  Sterimol/B3: 3.90219
  Sterimol/B4: 5.66632  Sterimol/L: 21.6257 
 
 Surface and Volume Properties
  Accessible surface: 641.332  Positive charged surface: 310.733  Negative charged surface: 330.598  Volume: 334.125
  Hydrophobic surface: 574.605  Hydrophilic surface: 66.727
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.