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PUBCHEM-ZINC01909778

 MMsINC code: MMs02829481
Type: Neutral
Formula: C16H11ClN2O3S3
SMILES:   Clc1cc(ccc1)\C=C/1\SC(=S)N(NS(=O)(=O)c2ccccc2)C\1=O
InChI:   InChI=1/C16H11ClN2O3S3/c17-12-6-4-5-11(9-12)10-14-15(20)19(16(23)24-14)18-25(21,22)13-7-2-1-3-8-13/h1-10,18H/b14-10-

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Potential Energy
Epot(MMFF94)=115.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.926 g/mol  logS: -6.99912  SlogP: 3.4347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836805  Sterimol/B1: 2.52207  Sterimol/B2: 2.91237  Sterimol/B3: 5.06249
  Sterimol/B4: 7.1598  Sterimol/L: 15.6141 
 
 Surface and Volume Properties
  Accessible surface: 571.22  Positive charged surface: 222.364  Negative charged surface: 348.856  Volume: 325.75
  Hydrophobic surface: 388.965  Hydrophilic surface: 182.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.