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OTAVA-ZINC01925539

 MMsINC code: MMs02568069
Type: Ionized
Formula: C15H10N3O5S-
SMILES:   s1cc(c2c1N=CN(C(C(=O)[O-])C)C2=O)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H11N3O5S/c1-8(15(20)21)17-7-16-13-12(14(17)19)11(6-24-13)9-3-2-4-10(5-9)18(22)23/h2-8H,1H3,(H,20,21)/p-1/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.327 g/mol  logS: -5.74686  SlogP: 1.5773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101762  Sterimol/B1: 2.49948  Sterimol/B2: 3.14086  Sterimol/B3: 5.43666
  Sterimol/B4: 6.75877  Sterimol/L: 15.5926 
 
 Surface and Volume Properties
  Accessible surface: 529.013  Positive charged surface: 209.727  Negative charged surface: 319.286  Volume: 280.25
  Hydrophobic surface: 297.489  Hydrophilic surface: 231.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02568068
OTAVA-ZINC01925539