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ENAMINE-ZINC03531432

 MMsINC code: MMs01493951
Type: Neutral
Formula: C20H20N2O7S2
SMILES:   S(c1ccc(cc1[N+](=O)[O-])C(OCC(=O)NC1CCS(=O)(=O)C1)=O)c1ccc(c
c1)C
InChI:   InChI=1/C20H20N2O7S2/c1-13-2-5-16(6-3-13)30-18-7-4-14(10-17(18)22(25)26)20(24)29-11-19(23)21-15-8-9-31(27,28)12-15/h2-7,10,15H,8-9,11-12H2,1H3,(H,21,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=107.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.519 g/mol  logS: -6.51037  SlogP: 2.51452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361741  Sterimol/B1: 1.969  Sterimol/B2: 3.47694  Sterimol/B3: 3.95016
  Sterimol/B4: 11.6739  Sterimol/L: 18.3393 
 
 Surface and Volume Properties
  Accessible surface: 725.782  Positive charged surface: 372.875  Negative charged surface: 352.907  Volume: 391.25
  Hydrophobic surface: 472.067  Hydrophilic surface: 253.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.