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ASINEX-ZINC00418109

 MMsINC code: MMs00132308
Type: Neutral
Formula: C15H11FN2O4S
SMILES:   S(CC(=O)c1cc(F)ccc1OC)c1oc(nn1)-c1occc1
InChI:   InChI=1/C15H11FN2O4S/c1-20-12-5-4-9(16)7-10(12)11(19)8-23-15-18-17-14(22-15)13-3-2-6-21-13/h2-7H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.327 g/mol  logS: -6.98711  SlogP: 3.4523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0036203  Sterimol/B1: 2.37759  Sterimol/B2: 2.37842  Sterimol/B3: 2.57449
  Sterimol/B4: 7.36044  Sterimol/L: 18.2548 
 
 Surface and Volume Properties
  Accessible surface: 562.395  Positive charged surface: 289.499  Negative charged surface: 272.896  Volume: 282
  Hydrophobic surface: 405.439  Hydrophilic surface: 156.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.