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IBS-ZINC02217560

 MMsINC code: MMs01806082
Type: Neutral
Formula: C23H18F3NO4S
SMILES:   S1c2c(NC(=CC1c1ccc(OC)cc1)C=1C(OC(=CC=1O)C)=O)cc(cc2)C(F)(F)
F
InChI:   InChI=1/C23H18F3NO4S/c1-12-9-18(28)21(22(29)31-12)17-11-20(13-3-6-15(30-2)7-4-13)32-19-8-5-14(23(24,25)26)10-16(19)27-17/h3-11,20,27-28H,1-2H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=151.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.46 g/mol  logS: -7.44322  SlogP: 6.5365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674087  Sterimol/B1: 1.969  Sterimol/B2: 3.46496  Sterimol/B3: 3.65733
  Sterimol/B4: 12.2293  Sterimol/L: 17.5316 
 
 Surface and Volume Properties
  Accessible surface: 672.006  Positive charged surface: 362.887  Negative charged surface: 309.119  Volume: 387.75
  Hydrophobic surface: 436.257  Hydrophilic surface: 235.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.