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ASINEX-ZINC00672152

 MMsINC code: MMs00147672
Type: Neutral
Formula: C21H17N3O5S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2)c
c1
InChI:   InChI=1/C21H17N3O5S/c25-21(16-5-3-6-18(14-16)24(26)27)22-17-8-10-19(11-9-17)30(28,29)23-13-12-15-4-1-2-7-20(15)23/h1-11,14H,12-13H2,(H,22,25)

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Potential Energy
Epot(MMFF94)=114.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.449 g/mol  logS: -6.06639  SlogP: 3.59847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564655  Sterimol/B1: 2.36606  Sterimol/B2: 3.6332  Sterimol/B3: 5.08439
  Sterimol/B4: 6.88718  Sterimol/L: 19.6252 
 
 Surface and Volume Properties
  Accessible surface: 647.585  Positive charged surface: 309.005  Negative charged surface: 338.581  Volume: 365.25
  Hydrophobic surface: 476.931  Hydrophilic surface: 170.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.