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PUBCHEM-ZINC01570297

MMsINC code: MMs02814821

Type: Neutral
Formula: C14H10N6O4S2
SMILES:   S(c1nc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ncc1)c1nccn1C
InChI:   InChI=1/C14H10N6O4S2/c1-18-7-6-16-14(18)26-12-4-5-15-13(17-12)25-11-3-2-9(19(21)22)8-10(11)20(23)24/h2-8H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.9863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.404 g/mol  logS: -7.57169  SlogP: 3.6881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652297  Sterimol/B1: 3.8906  Sterimol/B2: 4.6742  Sterimol/B3: 4.9885
  Sterimol/B4: 5.11823  Sterimol/L: 17.9711 
 
 Surface and Volume Properties
  Accessible surface: 585.905  Positive charged surface: 301.475  Negative charged surface: 284.43  Volume: 308.625
  Hydrophobic surface: 361.748  Hydrophilic surface: 224.157
 
 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.