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ENAMINE-ZINC05173154

 MMsINC code: MMs01594958
Type: Neutral
Formula: C20H23N3O5S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)c1cc([N+](=O)[O-])c(NCC)cc1
InChI:   InChI=1/C20H23N3O5S/c1-3-21-14-10-9-12(11-15(14)23(26)27)18(24)22-19-17(20(25)28-4-2)13-7-5-6-8-16(13)29-19/h9-11,21H,3-8H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=110.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.486 g/mol  logS: -6.03153  SlogP: 4.39584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246162  Sterimol/B1: 3.29981  Sterimol/B2: 3.57537  Sterimol/B3: 6.12186
  Sterimol/B4: 7.00393  Sterimol/L: 18.9138 
 
 Surface and Volume Properties
  Accessible surface: 697.363  Positive charged surface: 423.717  Negative charged surface: 273.646  Volume: 377.375
  Hydrophobic surface: 501.075  Hydrophilic surface: 196.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.