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PUBCHEM-ZINC01462125

 MMsINC code: MMs02809221
Type: Neutral
Formula: C17H14ClNO2S2
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C/1\SC(=S)N(CCC)C\1=O
InChI:   InChI=1/C17H14ClNO2S2/c1-2-8-19-16(20)15(23-17(19)22)10-13-6-7-14(21-13)11-4-3-5-12(18)9-11/h3-7,9-10H,2,8H2,1H3/b15-10-

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Potential Energy
Epot(MMFF94)=38.6413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.889 g/mol  logS: -7.64797  SlogP: 5.2112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158494  Sterimol/B1: 2.47674  Sterimol/B2: 3.59583  Sterimol/B3: 4.62309
  Sterimol/B4: 6.08457  Sterimol/L: 18.8242 
 
 Surface and Volume Properties
  Accessible surface: 595.394  Positive charged surface: 265.775  Negative charged surface: 329.619  Volume: 317.875
  Hydrophobic surface: 445.878  Hydrophilic surface: 149.516
 
 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.