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NCID-ZINC05328913

 MMsINC code: MMs02451744
Type: Neutral
Formula: C16H13ClN2O2S
SMILES:   Clc1cc(NC(=S)NC(=O)\C=C/c2ccccc2)c(O)cc1
InChI:   InChI=1/C16H13ClN2O2S/c17-12-7-8-14(20)13(10-12)18-16(22)19-15(21)9-6-11-4-2-1-3-5-11/h1-10,20H,(H2,18,19,21,22)/b9-6-

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Potential Energy
Epot(MMFF94)=142.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.811 g/mol  logS: -5.69652  SlogP: 3.572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712091  Sterimol/B1: 2.78107  Sterimol/B2: 2.90551  Sterimol/B3: 4.93527
  Sterimol/B4: 7.02856  Sterimol/L: 15.183 
 
 Surface and Volume Properties
  Accessible surface: 547.154  Positive charged surface: 275.438  Negative charged surface: 271.716  Volume: 292.375
  Hydrophobic surface: 413.275  Hydrophilic surface: 133.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.