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ENAMINE-ZINC03337996

 MMsINC code: MMs01381113
Type: Tautomer
Formula: C19H26F3N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(C(=O)NC1CCCC1)C)c1ccccc1C(F)(F)F
InChI:   InChI=1/C19H26F3N3O3S/c1-14(18(26)23-15-6-2-3-7-15)24-10-12-25(13-11-24)29(27,28)17-9-5-4-8-16(17)19(20,21)22/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3,(H,23,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.495 g/mol  logS: -3.85742  SlogP: 2.7705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461994  Sterimol/B1: 2.13864  Sterimol/B2: 3.80808  Sterimol/B3: 3.86331
  Sterimol/B4: 7.5155  Sterimol/L: 19.4072 
 
 Surface and Volume Properties
  Accessible surface: 650.357  Positive charged surface: 394.51  Negative charged surface: 255.846  Volume: 370.875
  Hydrophobic surface: 484.224  Hydrophilic surface: 166.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01381112
ENAMINE-ZINC03337996