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VITASM-ZINC04695867

 MMsINC code: MMs03957664
Type: Neutral
Formula: C12H9ClN2O2S
SMILES:   Clc1cc(ccc1)\C=C/1\S\C(\NC\1=O)=N\C(=O)C
InChI:   InChI=1/C12H9ClN2O2S/c1-7(16)14-12-15-11(17)10(18-12)6-8-3-2-4-9(13)5-8/h2-6H,1H3,(H,14,15,16,17)/b10-6-

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Potential Energy
Epot(MMFF94)=40.9759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.735 g/mol  logS: -4.31439  SlogP: 2.4464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127984  Sterimol/B1: 2.54462  Sterimol/B2: 3.04388  Sterimol/B3: 4.28649
  Sterimol/B4: 6.11763  Sterimol/L: 15.2575 
 
 Surface and Volume Properties
  Accessible surface: 476.57  Positive charged surface: 209.905  Negative charged surface: 266.665  Volume: 235.75
  Hydrophobic surface: 324.902  Hydrophilic surface: 151.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.