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PUBCHEM-ZINC01446697

 MMsINC code: MMs02806453
Type: Neutral
Formula: C16H12ClNO2S2
SMILES:   Clc1ccc(cc1)-c1oc(cc1)\C=C/1\SC(=S)N(CC)C\1=O
InChI:   InChI=1/C16H12ClNO2S2/c1-2-18-15(19)14(22-16(18)21)9-12-7-8-13(20-12)10-3-5-11(17)6-4-10/h3-9H,2H2,1H3/b14-9-

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Potential Energy
Epot(MMFF94)=41.9488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.862 g/mol  logS: -7.4462  SlogP: 4.8211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157264  Sterimol/B1: 2.04847  Sterimol/B2: 3.74841  Sterimol/B3: 4.72498
  Sterimol/B4: 6.21281  Sterimol/L: 17.1927 
 
 Surface and Volume Properties
  Accessible surface: 562.596  Positive charged surface: 242.506  Negative charged surface: 320.09  Volume: 302.25
  Hydrophobic surface: 413.267  Hydrophilic surface: 149.329
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.