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ENAMINE-ZINC03442478

 MMsINC code: MMs01445049
Type: Neutral
Formula: C17H21ClN2O5S2
SMILES:   Clc1sc(S(=O)(=O)N(CC(=O)Nc2cc(OCC)c(OCC)cc2)C)cc1
InChI:   InChI=1/C17H21ClN2O5S2/c1-4-24-13-7-6-12(10-14(13)25-5-2)19-16(21)11-20(3)27(22,23)17-9-8-15(18)26-17/h6-10H,4-5,11H2,1-3H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=90.4149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.949 g/mol  logS: -5.06061  SlogP: 3.4581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141177  Sterimol/B1: 2.51776  Sterimol/B2: 3.52207  Sterimol/B3: 6.33796
  Sterimol/B4: 8.99822  Sterimol/L: 15.6469 
 
 Surface and Volume Properties
  Accessible surface: 687.997  Positive charged surface: 406.853  Negative charged surface: 281.144  Volume: 368.5
  Hydrophobic surface: 539.314  Hydrophilic surface: 148.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.