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ENAMINE-ZINC03262640

 MMsINC code: MMs01337629
Type: Neutral
Formula: C20H23N3O8S2
SMILES:   s1cccc1S(=O)(=O)N1CCC(CC1)C(OC(C(=O)Nc1cc([N+](=O)[O-])ccc1O
C)C)=O
InChI:   InChI=1/C20H23N3O8S2/c1-13(19(24)21-16-12-15(23(26)27)5-6-17(16)30-2)31-20(25)14-7-9-22(10-8-14)33(28,29)18-4-3-11-32-18/h3-6,11-14H,7-10H2,1-2H3,(H,21,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=104.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.549 g/mol  logS: -5.14473  SlogP: 2.636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386924  Sterimol/B1: 2.21616  Sterimol/B2: 3.18909  Sterimol/B3: 4.74951
  Sterimol/B4: 8.96041  Sterimol/L: 21.4874 
 
 Surface and Volume Properties
  Accessible surface: 753.305  Positive charged surface: 412.997  Negative charged surface: 340.308  Volume: 417.125
  Hydrophobic surface: 531.599  Hydrophilic surface: 221.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.