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ENAMINE-ZINC03218962

 MMsINC code: MMs01312108
Type: Neutral
Formula: C21H19N5O6S
SMILES:   S(=O)(=O)(NC(=O)c1cc(n(c1)C)\C=N\NC(=O)c1ccc([N+](=O)[O-])cc
1)c1ccc(cc1)C
InChI:   InChI=1/C21H19N5O6S/c1-14-3-9-19(10-4-14)33(31,32)24-21(28)16-11-18(25(2)13-16)12-22-23-20(27)15-5-7-17(8-6-15)26(29)30/h3-13H,1-2H3,(H,23,27)(H,24,28)/b22-12+

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Potential Energy
Epot(MMFF94)=79.7588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.478 g/mol  logS: -5.48553  SlogP: 2.48352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467528  Sterimol/B1: 2.26486  Sterimol/B2: 3.28119  Sterimol/B3: 7.38164
  Sterimol/B4: 8.12741  Sterimol/L: 22.9554 
 
 Surface and Volume Properties
  Accessible surface: 757.021  Positive charged surface: 368.04  Negative charged surface: 388.981  Volume: 404.625
  Hydrophobic surface: 474.592  Hydrophilic surface: 282.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.