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CHEMBRIDGE-ZINC03900301

 MMsINC code: MMs00757090
Type: Neutral
Formula: C16H11N3O3S
SMILES:   S1\C(=C\c2cc(N=Nc3ccccc3)ccc2O)\C(=O)NC1=O
InChI:   InChI=1/C16H11N3O3S/c20-13-7-6-12(19-18-11-4-2-1-3-5-11)8-10(13)9-14-15(21)17-16(22)23-14/h1-9,20H,(H,17,21,22)/b14-9+,19-18+

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Potential Energy
Epot(MMFF94)=63.3521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.348 g/mol  logS: -4.62151  SlogP: 4.1315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257523  Sterimol/B1: 2.91684  Sterimol/B2: 2.93405  Sterimol/B3: 4.54852
  Sterimol/B4: 6.96454  Sterimol/L: 15.7735 
 
 Surface and Volume Properties
  Accessible surface: 554.369  Positive charged surface: 271.963  Negative charged surface: 282.406  Volume: 281.75
  Hydrophobic surface: 345.973  Hydrophilic surface: 208.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00757091
CHEMBRIDGE-ZINC03900301