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ASINEX-ZINC00416869

 MMsINC code: MMs00131752
Type: Neutral
Formula: C17H13N3O2S
SMILES:   S=C1NN=C(N1Cc1occc1)c1cc2c(cc1O)cccc2
InChI:   InChI=1/C17H13N3O2S/c21-15-9-12-5-2-1-4-11(12)8-14(15)16-18-19-17(23)20(16)10-13-6-3-7-22-13/h1-9,21H,10H2,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.376 g/mol  logS: -6.09787  SlogP: 3.4567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186522  Sterimol/B1: 2.93796  Sterimol/B2: 4.51549  Sterimol/B3: 4.99503
  Sterimol/B4: 5.4067  Sterimol/L: 14.6427 
 
 Surface and Volume Properties
  Accessible surface: 521.154  Positive charged surface: 249.328  Negative charged surface: 264.342  Volume: 291.875
  Hydrophobic surface: 356.607  Hydrophilic surface: 164.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.