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ASINEX-ZINC01908503

MMsINC code: MMs00259823

Type: Neutral
Formula: C17H12N4O5S
SMILES:   s1c(cnc1NC(=O)c1ccc([N+](=O)[O-])cc1)Cc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H12N4O5S/c22-16(12-4-6-13(7-5-12)20(23)24)19-17-18-10-15(27-17)9-11-2-1-3-14(8-11)21(25)26/h1-8,10H,9H2,(H,18,19,22)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=101.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.372 g/mol  logS: -6.36255  SlogP: 3.80257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060753  Sterimol/B1: 2.41057  Sterimol/B2: 3.12173  Sterimol/B3: 5.24936
  Sterimol/B4: 6.4568  Sterimol/L: 19.2826 
 
 Surface and Volume Properties
  Accessible surface: 606.711  Positive charged surface: 257.34  Negative charged surface: 349.37  Volume: 317.125
  Hydrophobic surface: 379.016  Hydrophilic surface: 227.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.