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PUBCHEM-ZINC00515523

 MMsINC code: MMs02698258
Type: Neutral
Formula: C17H13N3O2S
SMILES:   S\1c2n(C(=O)/C/1=C\c1oc(cc1)C)c(nn2)Cc1ccccc1
InChI:   InChI=1/C17H13N3O2S/c1-11-7-8-13(22-11)10-14-16(21)20-15(18-19-17(20)23-14)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3/b14-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.376 g/mol  logS: -5.47995  SlogP: 3.55729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128598  Sterimol/B1: 2.25073  Sterimol/B2: 2.47645  Sterimol/B3: 5.08612
  Sterimol/B4: 8.42284  Sterimol/L: 14.2811 
 
 Surface and Volume Properties
  Accessible surface: 541.212  Positive charged surface: 274.637  Negative charged surface: 266.575  Volume: 291.5
  Hydrophobic surface: 471.348  Hydrophilic surface: 69.864
 
 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.