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ENAMINE-ZINC03380708

 MMsINC code: MMs01406716
Type: Neutral
Formula: C17H23N3O5S
SMILES:   S1(=O)(=O)N=C(NC(C(OCC(=O)NC(CC)CC)=O)C)c2c1cccc2
InChI:   InChI=1/C17H23N3O5S/c1-4-12(5-2)19-15(21)10-25-17(22)11(3)18-16-13-8-6-7-9-14(13)26(23,24)20-16/h6-9,11-12H,4-5,10H2,1-3H3,(H,18,20)(H,19,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=59.8429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.453 g/mol  logS: -3.99314  SlogP: 0.9616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430764  Sterimol/B1: 2.54234  Sterimol/B2: 3.14672  Sterimol/B3: 4.54719
  Sterimol/B4: 6.82501  Sterimol/L: 19.5442 
 
 Surface and Volume Properties
  Accessible surface: 660.226  Positive charged surface: 390.465  Negative charged surface: 269.761  Volume: 343.375
  Hydrophobic surface: 434.191  Hydrophilic surface: 226.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.