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ASINEX-ZINC04838783

 MMsINC code: MMs00376830
Type: Neutral
Formula: C16H11Cl2NO2S2
SMILES:   Clc1cc(Cl)ccc1-c1oc(cc1)\C=C\1/SC(=S)N(CC)C/1=O
InChI:   InChI=1/C16H11Cl2NO2S2/c1-2-19-15(20)14(23-16(19)22)8-10-4-6-13(21-10)11-5-3-9(17)7-12(11)18/h3-8H,2H2,1H3/b14-8+

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Potential Energy
Epot(MMFF94)=63.1094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.307 g/mol  logS: -8.18049  SlogP: 5.4745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566401  Sterimol/B1: 2.22301  Sterimol/B2: 3.37465  Sterimol/B3: 4.44757
  Sterimol/B4: 7.95971  Sterimol/L: 15.7174 
 
 Surface and Volume Properties
  Accessible surface: 572.248  Positive charged surface: 227.909  Negative charged surface: 344.338  Volume: 316.75
  Hydrophobic surface: 424.584  Hydrophilic surface: 147.664
 
 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.