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PUBCHEM-ZINC02966032

 MMsINC code: MMs02968648
Type: Neutral
Formula: C19H16ClNO2S3
SMILES:   Clc1ccc(SCCOc2ccccc2\C=C/2\SC(=S)N(C)C\2=O)cc1
InChI:   InChI=1/C19H16ClNO2S3/c1-21-18(22)17(26-19(21)24)12-13-4-2-3-5-16(13)23-10-11-25-15-8-6-14(20)7-9-15/h2-9,12H,10-11H2,1H3/b17-12-

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Potential Energy
Epot(MMFF94)=100.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.993 g/mol  logS: -7.83836  SlogP: 5.3421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00930482  Sterimol/B1: 2.06235  Sterimol/B2: 2.43471  Sterimol/B3: 3.51722
  Sterimol/B4: 10.2416  Sterimol/L: 20.1089 
 
 Surface and Volume Properties
  Accessible surface: 677.484  Positive charged surface: 317.578  Negative charged surface: 359.906  Volume: 365.875
  Hydrophobic surface: 499.238  Hydrophilic surface: 178.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.