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CHEMBRIDGE-ZINC02841678

 MMsINC code: MMs00724635
Type: Neutral
Formula: C20H15N3O2S
SMILES:   S(Cc1ccccc1)c1nc(nn1C(=O)c1occc1)-c1ccccc1
InChI:   InChI=1/C20H15N3O2S/c24-19(17-12-7-13-25-17)23-20(26-14-15-8-3-1-4-9-15)21-18(22-23)16-10-5-2-6-11-16/h1-13H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.425 g/mol  logS: -7.86087  SlogP: 4.7853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384419  Sterimol/B1: 3.61741  Sterimol/B2: 3.61874  Sterimol/B3: 6.99936
  Sterimol/B4: 7.208  Sterimol/L: 16.5127 
 
 Surface and Volume Properties
  Accessible surface: 633.159  Positive charged surface: 327.783  Negative charged surface: 305.376  Volume: 339.75
  Hydrophobic surface: 540.307  Hydrophilic surface: 92.852
 
 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.