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COMGENEX-ZINC06777393

 MMsINC code: MMs01209748
Type: Neutral
Formula: C19H26F3N3O2S
SMILES:   S1C(C)C(=O)N(CCN(C(=O)NC(C)(C)C)C)C1c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C19H26F3N3O2S/c1-12-15(26)25(11-10-24(5)17(27)23-18(2,3)4)16(28-12)13-6-8-14(9-7-13)19(20,21)22/h6-9,12,16H,10-11H2,1-5H3,(H,23,27)/t12-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.496 g/mol  logS: -4.71966  SlogP: 4.5148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130329  Sterimol/B1: 2.85828  Sterimol/B2: 2.94789  Sterimol/B3: 4.73884
  Sterimol/B4: 10.2575  Sterimol/L: 15.4726 
 
 Surface and Volume Properties
  Accessible surface: 648.399  Positive charged surface: 377.292  Negative charged surface: 271.107  Volume: 376.5
  Hydrophobic surface: 403.425  Hydrophilic surface: 244.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.