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PHARMEK-ZINC01131131

 MMsINC code: MMs02618536
Type: Neutral
Formula: C23H21NO7S
SMILES:   S(=O)(=O)(CCC(OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)=O)c1ccc(c
c1)C
InChI:   InChI=1/C23H21NO7S/c1-17-2-12-22(13-3-17)32(28,29)15-14-23(25)30-16-18-4-8-20(9-5-18)31-21-10-6-19(7-11-21)24(26)27/h2-13H,14-16H2,1H3

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Potential Energy
Epot(MMFF94)=98.4331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.487 g/mol  logS: -6.63042  SlogP: 4.86912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0288162  Sterimol/B1: 2.38598  Sterimol/B2: 4.89193  Sterimol/B3: 5.47082
  Sterimol/B4: 5.61232  Sterimol/L: 24.3778 
 
 Surface and Volume Properties
  Accessible surface: 754.5  Positive charged surface: 375.751  Negative charged surface: 378.749  Volume: 401.375
  Hydrophobic surface: 573.383  Hydrophilic surface: 181.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.