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ENAMINE-ZINC03229016

 MMsINC code: MMs01317972
Type: Neutral
Formula: C17H11ClN2O4S
SMILES:   Clc1ccccc1C(=O)CSc1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C17H11ClN2O4S/c18-12-4-2-1-3-11(12)13(21)8-25-17-20-19-16(24-17)10-5-6-14-15(7-10)23-9-22-14/h1-7H,8-9H2

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Potential Energy
Epot(MMFF94)=87.1083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.804 g/mol  logS: -7.76369  SlogP: 4.0937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00336091  Sterimol/B1: 2.36154  Sterimol/B2: 2.55854  Sterimol/B3: 2.80623
  Sterimol/B4: 6.52608  Sterimol/L: 20.2621 
 
 Surface and Volume Properties
  Accessible surface: 592.964  Positive charged surface: 290.374  Negative charged surface: 302.59  Volume: 309.5
  Hydrophobic surface: 410.539  Hydrophilic surface: 182.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.