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PUBCHEM-ZINC06520188

 MMsINC code: MMs03778701
Type: Neutral
Formula: C14H15N5O3S
SMILES:   S(C=1N(COCCN=[N+]=[N-])C(=O)NC(=O)C=1C)c1ccccc1
InChI:   InChI=1/C14H15N5O3S/c1-10-12(20)17-14(21)19(9-22-8-7-16-18-15)13(10)23-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,17,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.372 g/mol  logS: -3.50877  SlogP: 2.8464  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.223607  Sterimol/B1: 2.28955  Sterimol/B2: 3.36335  Sterimol/B3: 6.55922
  Sterimol/B4: 7.38389  Sterimol/L: 15.1053 
 
 Surface and Volume Properties
  Accessible surface: 545.119  Positive charged surface: 287.487  Negative charged surface: 257.632  Volume: 291.25
  Hydrophobic surface: 318.789  Hydrophilic surface: 226.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.