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ENAMINE-ZINC03204122

 MMsINC code: MMs01305267
Type: Neutral
Formula: C16H16ClN3O5S
SMILES:   Clc1ccc(S(=O)(=O)C2(CC2)C(=O)Nc2nc(OC)cc(OC)n2)cc1
InChI:   InChI=1/C16H16ClN3O5S/c1-24-12-9-13(25-2)19-15(18-12)20-14(21)16(7-8-16)26(22,23)11-5-3-10(17)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,18,19,20,21)

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Potential Energy
Epot(MMFF94)=27.2176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.839 g/mol  logS: -5.03655  SlogP: 2.0922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304516  Sterimol/B1: 2.19294  Sterimol/B2: 2.9247  Sterimol/B3: 6.9504
  Sterimol/B4: 8.33313  Sterimol/L: 14.1656 
 
 Surface and Volume Properties
  Accessible surface: 616.951  Positive charged surface: 363.433  Negative charged surface: 253.518  Volume: 331.875
  Hydrophobic surface: 459.399  Hydrophilic surface: 157.552
 
 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.