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COMGENEX-ZINC06776975

 MMsINC code: MMs01209251
Type: Neutral
Formula: C19H26F3N3O2S
SMILES:   S1CC(=O)N(CCN(CC)C(=O)NC(C)(C)C)C1c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C19H26F3N3O2S/c1-5-24(17(27)23-18(2,3)4)10-11-25-15(26)12-28-16(25)13-6-8-14(9-7-13)19(20,21)22/h6-9,16H,5,10-12H2,1-4H3,(H,23,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.496 g/mol  logS: -4.71966  SlogP: 4.5164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126497  Sterimol/B1: 2.12924  Sterimol/B2: 3.31971  Sterimol/B3: 4.1973
  Sterimol/B4: 10.1255  Sterimol/L: 14.1553 
 
 Surface and Volume Properties
  Accessible surface: 646.91  Positive charged surface: 371.43  Negative charged surface: 275.48  Volume: 375.875
  Hydrophobic surface: 396.626  Hydrophilic surface: 250.284
 
 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.