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PUBCHEM-ZINC05974341

 MMsINC code: MMs03470000
Type: Neutral
Formula: C15H12N6O3S
SMILES:   S\C(=N/c1cc2[nH]ncc2cc1)\N=N\C=C/1\C=C(N(O)O)C=CC\1=O
InChI:   InChI=1/C15H12N6O3S/c22-14-4-3-12(21(23)24)5-10(14)8-17-20-15(25)18-11-2-1-9-7-16-19-13(9)6-11/h1-8,23-24H,(H,16,19)(H,18,25)/b10-8-,20-17+

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Potential Energy
Epot(MMFF94)=120.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.366 g/mol  logS: -4.40072  SlogP: 2.9195  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0151324  Sterimol/B1: 2.19257  Sterimol/B2: 3.68415  Sterimol/B3: 4.29573
  Sterimol/B4: 5.63613  Sterimol/L: 19.3628 
 
 Surface and Volume Properties
  Accessible surface: 591.15  Positive charged surface: 336.834  Negative charged surface: 247.932  Volume: 302.375
  Hydrophobic surface: 339.87  Hydrophilic surface: 251.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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.