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COMGENEX-ZINC06835699

 MMsINC code: MMs01214448
Type: Neutral
Formula: C21H17FN2O3S
SMILES:   S1CC(=O)N(C1c1ccc(NC(=O)c2occc2)cc1)c1cc(F)c(cc1)C
InChI:   InChI=1/C21H17FN2O3S/c1-13-4-9-16(11-17(13)22)24-19(25)12-28-21(24)14-5-7-15(8-6-14)23-20(26)18-3-2-10-27-18/h2-11,21H,12H2,1H3,(H,23,26)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=106.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.442 g/mol  logS: -6.44734  SlogP: 4.85352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103094  Sterimol/B1: 2.03271  Sterimol/B2: 3.28827  Sterimol/B3: 4.31964
  Sterimol/B4: 10.1595  Sterimol/L: 16.5254 
 
 Surface and Volume Properties
  Accessible surface: 632.534  Positive charged surface: 333.278  Negative charged surface: 299.257  Volume: 350.25
  Hydrophobic surface: 504.366  Hydrophilic surface: 128.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.