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NANOSIN-ZINC02030810

 MMsINC code: MMs02202101
Type: Neutral
Formula: C19H17N5O7S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-]
)cc1
InChI:   InChI=1/C19H17N5O7S/c1-30-17-11-16(21-19(22-17)31-2)23-32(28,29)13-9-7-12(8-10-13)20-18(25)14-5-3-4-6-15(14)24(26)27/h3-11H,1-2H3,(H,20,25)(H,21,22,23)

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Potential Energy
Epot(MMFF94)=62.8194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.439 g/mol  logS: -6.03482  SlogP: 2.4551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834753  Sterimol/B1: 2.2934  Sterimol/B2: 2.5371  Sterimol/B3: 5.44541
  Sterimol/B4: 8.98508  Sterimol/L: 18.3785 
 
 Surface and Volume Properties
  Accessible surface: 690.652  Positive charged surface: 397.717  Negative charged surface: 292.935  Volume: 377.625
  Hydrophobic surface: 460.753  Hydrophilic surface: 229.899
 
 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.