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ASINEX-ZINC00418118

 MMsINC code: MMs00132314
Type: Neutral
Formula: C16H14N2O3S
SMILES:   S(CC(=O)c1cc(C)c(cc1)C)c1oc(nn1)-c1occc1
InChI:   InChI=1/C16H14N2O3S/c1-10-5-6-12(8-11(10)2)13(19)9-22-16-18-17-15(21-16)14-4-3-7-20-14/h3-8H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.365 g/mol  logS: -7.58959  SlogP: 3.92144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00465608  Sterimol/B1: 2.37609  Sterimol/B2: 2.43067  Sterimol/B3: 2.51192
  Sterimol/B4: 6.02718  Sterimol/L: 19.2524 
 
 Surface and Volume Properties
  Accessible surface: 565.967  Positive charged surface: 272.478  Negative charged surface: 293.49  Volume: 288.25
  Hydrophobic surface: 407.93  Hydrophilic surface: 158.037
 
 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.