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OTAVA-ZINC01281624

 MMsINC code: MMs02559969
Type: Neutral
Formula: C16H13N3O5S
SMILES:   s1cc(c2c1N=CN(CC(OCC)=O)C2=O)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H13N3O5S/c1-2-24-13(20)7-18-9-17-15-14(16(18)21)12(8-25-15)10-3-5-11(6-4-10)19(22)23/h3-6,8-9H,2,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.362 g/mol  logS: -5.89874  SlogP: 3.002  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0854055  Sterimol/B1: 3.19659  Sterimol/B2: 3.56964  Sterimol/B3: 4.01303
  Sterimol/B4: 8.68002  Sterimol/L: 15.2747 
 
 Surface and Volume Properties
  Accessible surface: 573.126  Positive charged surface: 293.022  Negative charged surface: 280.104  Volume: 302.25
  Hydrophobic surface: 374.877  Hydrophilic surface: 198.249
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.