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ENAMINE-ZINC03566012

 MMsINC code: MMs01511425
Type: Neutral
Formula: C12H9ClN2O4S
SMILES:   Clc1ncc(S(=O)(=O)Nc2cc3OCOc3cc2)cc1
InChI:   InChI=1/C12H9ClN2O4S/c13-12-4-2-9(6-14-12)20(16,17)15-8-1-3-10-11(5-8)19-7-18-10/h1-6,15H,7H2

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Potential Energy
Epot(MMFF94)=42.1286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.733 g/mol  logS: -2.78923  SlogP: 2.2645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167733  Sterimol/B1: 3.00252  Sterimol/B2: 3.12227  Sterimol/B3: 4.60701
  Sterimol/B4: 7.18677  Sterimol/L: 12.759 
 
 Surface and Volume Properties
  Accessible surface: 482.158  Positive charged surface: 236.974  Negative charged surface: 245.184  Volume: 242.75
  Hydrophobic surface: 319.98  Hydrophilic surface: 162.178
 
 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.