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ENAMINE-ZINC03445209

 MMsINC code: MMs01446886
Type: Neutral
Formula: C15H17N3O7S
SMILES:   S1(=O)(=O)N=C(NC(C(OCC(=O)NC(OCC)=O)=O)C)c2c1cccc2
InChI:   InChI=1/C15H17N3O7S/c1-3-24-15(21)17-12(19)8-25-14(20)9(2)16-13-10-6-4-5-7-11(10)26(22,23)18-13/h4-7,9H,3,8H2,1-2H3,(H,16,18)(H,17,19,21)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=44.8182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.381 g/mol  logS: -3.72652  SlogP: -0.0705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021345  Sterimol/B1: 3.78946  Sterimol/B2: 4.03418  Sterimol/B3: 4.26592
  Sterimol/B4: 5.41606  Sterimol/L: 21.8456 
 
 Surface and Volume Properties
  Accessible surface: 637.161  Positive charged surface: 365.16  Negative charged surface: 272  Volume: 318.75
  Hydrophobic surface: 358.202  Hydrophilic surface: 278.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.