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PUBCHEM-ZINC02067861

 MMsINC code: MMs02868742
Type: Neutral
Formula: C18H14ClNO3S2
SMILES:   Clc1cc(ccc1OC)-c1oc(cc1)\C=C/1\SC(=S)N(CC=C)C\1=O
InChI:   InChI=1/C18H14ClNO3S2/c1-3-8-20-17(21)16(25-18(20)24)10-12-5-7-14(23-12)11-4-6-15(22-2)13(19)9-11/h3-7,9-10H,1,8H2,2H3/b16-10+

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Potential Energy
Epot(MMFF94)=78.8065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.899 g/mol  logS: -7.6656  SlogP: 4.9958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237049  Sterimol/B1: 2.7334  Sterimol/B2: 2.89174  Sterimol/B3: 3.12063
  Sterimol/B4: 9.52381  Sterimol/L: 16.8139 
 
 Surface and Volume Properties
  Accessible surface: 609.214  Positive charged surface: 288.496  Negative charged surface: 320.718  Volume: 341.75
  Hydrophobic surface: 426.777  Hydrophilic surface: 182.437
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.