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PUBCHEM-ZINC06178416

 MMsINC code: MMs03583896
Type: Neutral
Formula: C12H11ClN2O2S
SMILES:   Clc1cc(ccc1O)\C=C\1/NC(=S)N(CC)C/1=O
InChI:   InChI=1/C12H11ClN2O2S/c1-2-15-11(17)9(14-12(15)18)6-7-3-4-10(16)8(13)5-7/h3-6,16H,2H2,1H3,(H,14,18)/b9-6+

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Potential Energy
Epot(MMFF94)=52.2234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.751 g/mol  logS: -4.30827  SlogP: 2.1231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500893  Sterimol/B1: 2.70646  Sterimol/B2: 3.27793  Sterimol/B3: 3.43308
  Sterimol/B4: 6.13751  Sterimol/L: 13.566 
 
 Surface and Volume Properties
  Accessible surface: 474.471  Positive charged surface: 236.595  Negative charged surface: 237.876  Volume: 242.125
  Hydrophobic surface: 289.983  Hydrophilic surface: 184.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.