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NCID-ZINC01682109

 MMsINC code: MMs02315950
Type: Neutral
Formula: C19H16N2O6S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)CC(N1C(=O)c2c(cccc2)C1=O)C(OC)=O
InChI:   InChI=1/C19H16N2O6S/c1-27-19(24)16(11-28-10-12-6-8-13(9-7-12)21(25)26)20-17(22)14-4-2-3-5-15(14)18(20)23/h2-9,16H,10-11H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=86.6521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.411 g/mol  logS: -5.89291  SlogP: 2.9322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919277  Sterimol/B1: 2.56411  Sterimol/B2: 3.7663  Sterimol/B3: 4.47133
  Sterimol/B4: 11.2531  Sterimol/L: 16.3893 
 
 Surface and Volume Properties
  Accessible surface: 644.675  Positive charged surface: 349.684  Negative charged surface: 294.991  Volume: 344.125
  Hydrophobic surface: 451.554  Hydrophilic surface: 193.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.