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ENAMINE-ZINC06085672

 MMsINC code: MMs01654762
Type: Neutral
Formula: C17H20N2O5S
SMILES:   s1c2CCCc2cc1C(OCC=1NC(=O)NC(C)C=1C(OCC)=O)=O
InChI:   InChI=1/C17H20N2O5S/c1-3-23-16(21)14-9(2)18-17(22)19-11(14)8-24-15(20)13-7-10-5-4-6-12(10)25-13/h7,9H,3-6,8H2,1-2H3,(H2,18,19,22)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=39.9701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.422 g/mol  logS: -3.95305  SlogP: 1.91204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105922  Sterimol/B1: 2.55403  Sterimol/B2: 3.32334  Sterimol/B3: 5.10519
  Sterimol/B4: 10.0584  Sterimol/L: 16.0013 
 
 Surface and Volume Properties
  Accessible surface: 623.837  Positive charged surface: 399.513  Negative charged surface: 224.323  Volume: 323.25
  Hydrophobic surface: 418.943  Hydrophilic surface: 204.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.