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OTAVA-ZINC00943047

 MMsINC code: MMs02556945
Type: Neutral
Formula: C19H15ClN2OS
SMILES:   Clc1ccc(cc1)Cc1sc(nc1)NC(=O)\C=C\c1ccccc1
InChI:   InChI=1/C19H15ClN2OS/c20-16-9-6-15(7-10-16)12-17-13-21-19(24-17)22-18(23)11-8-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,21,22,23)/b11-8+

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Potential Energy
Epot(MMFF94)=63.9726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.861 g/mol  logS: -6.0222  SlogP: 5.03917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480354  Sterimol/B1: 3.56857  Sterimol/B2: 4.46321  Sterimol/B3: 4.5153
  Sterimol/B4: 4.81471  Sterimol/L: 20.0539 
 
 Surface and Volume Properties
  Accessible surface: 626.995  Positive charged surface: 303.663  Negative charged surface: 323.331  Volume: 327.375
  Hydrophobic surface: 556.816  Hydrophilic surface: 70.179
 
 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.