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ENAMINE-ZINC03330311

 MMsINC code: MMs01376258
Type: Neutral
Formula: C12H9Cl2NOS
SMILES:   Clc1cc(NC(=O)c2sc(cc2)C)cc(Cl)c1
InChI:   InChI=1/C12H9Cl2NOS/c1-7-2-3-11(17-7)12(16)15-10-5-8(13)4-9(14)6-10/h2-6H,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=38.8293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.182 g/mol  logS: -4.94351  SlogP: 4.61562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158836  Sterimol/B1: 2.42865  Sterimol/B2: 3.00976  Sterimol/B3: 3.71944
  Sterimol/B4: 5.58615  Sterimol/L: 14.8884 
 
 Surface and Volume Properties
  Accessible surface: 484.433  Positive charged surface: 178.244  Negative charged surface: 306.189  Volume: 239.125
  Hydrophobic surface: 443.486  Hydrophilic surface: 40.947
 
 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.