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CHEMDIV-ZINC01009917

 MMsINC code: MMs00861487
Type: Neutral
Formula: C18H15F3N2O3S
SMILES:   s1c2nc(cc(c2c(N)c1C(OCC)=O)C(F)(F)F)-c1ccc(OC)cc1
InChI:   InChI=1/C18H15F3N2O3S/c1-3-26-17(24)15-14(22)13-11(18(19,20)21)8-12(23-16(13)27-15)9-4-6-10(25-2)7-5-9/h4-8H,3,22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.389 g/mol  logS: -6.47652  SlogP: 5.0611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00729528  Sterimol/B1: 2.34143  Sterimol/B2: 2.63765  Sterimol/B3: 2.63847
  Sterimol/B4: 8.06676  Sterimol/L: 20.1813 
 
 Surface and Volume Properties
  Accessible surface: 611.103  Positive charged surface: 324.85  Negative charged surface: 274.063  Volume: 326.75
  Hydrophobic surface: 407.331  Hydrophilic surface: 203.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.