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ASINEX-ZINC04899032

 MMsINC code: MMs00398918
Type: Neutral
Formula: C17H14N4O4S
SMILES:   S1\C(\NC(=O)C1Cc1ccccc1[N+](=O)[O-])=N/N=C/c1ccc(O)cc1
InChI:   InChI=1/C17H14N4O4S/c22-13-7-5-11(6-8-13)10-18-20-17-19-16(23)15(26-17)9-12-3-1-2-4-14(12)21(24)25/h1-8,10,15,22H,9H2,(H,19,20,23)/b18-10+/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.389 g/mol  logS: -5.70666  SlogP: 2.46457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179574  Sterimol/B1: 2.5188  Sterimol/B2: 2.66616  Sterimol/B3: 3.64213
  Sterimol/B4: 6.63099  Sterimol/L: 19.389 
 
 Surface and Volume Properties
  Accessible surface: 600.14  Positive charged surface: 300.486  Negative charged surface: 299.654  Volume: 318.625
  Hydrophobic surface: 349.089  Hydrophilic surface: 251.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.