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COMGENEX-ZINC00690332

 MMsINC code: MMs01124149
Type: Neutral
Formula: C19H26F3NOS
SMILES:   S1CCN(C(=O)CC(CC(C)(C)C)C)C1c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C19H26F3NOS/c1-13(12-18(2,3)4)11-16(24)23-9-10-25-17(23)14-5-7-15(8-6-14)19(20,21)22/h5-8,13,17H,9-12H2,1-4H3/t13-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.483 g/mol  logS: -6.80347  SlogP: 6.1488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113494  Sterimol/B1: 2.11085  Sterimol/B2: 5.31008  Sterimol/B3: 5.65349
  Sterimol/B4: 6.41341  Sterimol/L: 15.4479 
 
 Surface and Volume Properties
  Accessible surface: 612.101  Positive charged surface: 344.499  Negative charged surface: 267.602  Volume: 347.75
  Hydrophobic surface: 390.81  Hydrophilic surface: 221.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.