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ENAMINE-ZINC03272724

 MMsINC code: MMs01343489
Type: Neutral
Formula: C19H20N2O4S2
SMILES:   s1c2c(CCCCC2)c(C(OCC)=O)c1NC1=NS(=O)(=O)c2c1cccc2
InChI:   InChI=1/C19H20N2O4S2/c1-2-25-19(22)16-12-8-4-3-5-10-14(12)26-18(16)20-17-13-9-6-7-11-15(13)27(23,24)21-17/h6-7,9,11H,2-5,8,10H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=87.6833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.511 g/mol  logS: -6.12907  SlogP: 3.75464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505014  Sterimol/B1: 2.42463  Sterimol/B2: 2.53404  Sterimol/B3: 4.79843
  Sterimol/B4: 10.6505  Sterimol/L: 16.7718 
 
 Surface and Volume Properties
  Accessible surface: 637.24  Positive charged surface: 365.627  Negative charged surface: 271.613  Volume: 351.875
  Hydrophobic surface: 485.646  Hydrophilic surface: 151.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.