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PUBCHEM-ZINC05475961

 MMsINC code: MMs03280030
Type: Neutral
Formula: C18H15ClN2O2S
SMILES:   Clc1c2c(sc1C(=O)N\N=C\c1ccccc1OCC)cccc2
InChI:   InChI=1/C18H15ClN2O2S/c1-2-23-14-9-5-3-7-12(14)11-20-21-18(22)17-16(19)13-8-4-6-10-15(13)24-17/h3-11H,2H2,1H3,(H,21,22)/b20-11+

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Potential Energy
Epot(MMFF94)=98.3637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.849 g/mol  logS: -6.30338  SlogP: 4.7173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00373232  Sterimol/B1: 2.37787  Sterimol/B2: 2.37789  Sterimol/B3: 2.48404
  Sterimol/B4: 8.28662  Sterimol/L: 18.4619 
 
 Surface and Volume Properties
  Accessible surface: 596.23  Positive charged surface: 321.664  Negative charged surface: 268.602  Volume: 321.625
  Hydrophobic surface: 520.66  Hydrophilic surface: 75.57
 
 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.