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ENAMINE-ZINC01802761

 MMsINC code: MMs01244678
Type: Neutral
Formula: C19H19N3O6S3
SMILES:   s1c2cc(S(=O)(=O)C)ccc2nc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C19H19N3O6S3/c1-30(24,25)15-6-7-16-17(12-15)29-19(20-16)21-18(23)13-2-4-14(5-3-13)31(26,27)22-8-10-28-11-9-22/h2-7,12H,8-11H2,1H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=89.0533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.574 g/mol  logS: -4.98745  SlogP: 1.973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262951  Sterimol/B1: 3.28521  Sterimol/B2: 3.75511  Sterimol/B3: 4.25461
  Sterimol/B4: 4.39399  Sterimol/L: 22.4639 
 
 Surface and Volume Properties
  Accessible surface: 700.17  Positive charged surface: 380.011  Negative charged surface: 320.159  Volume: 392.75
  Hydrophobic surface: 496.696  Hydrophilic surface: 203.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.