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NANOSIN-ZINC00987351

 MMsINC code: MMs02193301
Type: Neutral
Formula: C20H13ClN2O2S
SMILES:   Clc1ccccc1-c1oc(cc1)\C=C/1\S\C(\NC\1=O)=N/c1ccccc1
InChI:   InChI=1/C20H13ClN2O2S/c21-16-9-5-4-8-15(16)17-11-10-14(25-17)12-18-19(24)23-20(26-18)22-13-6-2-1-3-7-13/h1-12H,(H,22,23,24)/b18-12-

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Potential Energy
Epot(MMFF94)=62.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.855 g/mol  logS: -7.89033  SlogP: 5.4916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619023  Sterimol/B1: 2.52161  Sterimol/B2: 3.51238  Sterimol/B3: 3.51747
  Sterimol/B4: 10.0423  Sterimol/L: 13.5883 
 
 Surface and Volume Properties
  Accessible surface: 609.977  Positive charged surface: 309.098  Negative charged surface: 300.879  Volume: 335.25
  Hydrophobic surface: 496.132  Hydrophilic surface: 113.845
 
 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.