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PUBCHEM-ZINC01415279

 MMsINC code: MMs02803436
Type: Neutral
Formula: C20H12ClNO2S
SMILES:   Clc1ccc(cc1)-c1oc(cc1)\C=C/1\SC(=NC\1=O)c1ccccc1
InChI:   InChI=1/C20H12ClNO2S/c21-15-8-6-13(7-9-15)17-11-10-16(24-17)12-18-19(23)22-20(25-18)14-4-2-1-3-5-14/h1-12H/b18-12-

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Potential Energy
Epot(MMFF94)=79.3088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.84 g/mol  logS: -7.99315  SlogP: 5.6611  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.57281e-07  Sterimol/B1: 2.17702  Sterimol/B2: 2.19298  Sterimol/B3: 4.43387
  Sterimol/B4: 8.34603  Sterimol/L: 16.6546 
 
 Surface and Volume Properties
  Accessible surface: 603.036  Positive charged surface: 259.744  Negative charged surface: 343.292  Volume: 326.25
  Hydrophobic surface: 512.725  Hydrophilic surface: 90.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.