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COMGENEX-ZINC06777487

 MMsINC code: MMs01209856
Type: Neutral
Formula: C16H19F3N2O2S
SMILES:   S1CC(=O)N(C(C(=O)NC(C)C)C)C1c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C16H19F3N2O2S/c1-9(2)20-14(23)10(3)21-13(22)8-24-15(21)11-4-6-12(7-5-11)16(17,18)19/h4-7,9-10,15H,8H2,1-3H3,(H,20,23)/t10-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.4 g/mol  logS: -4.65722  SlogP: 3.5995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154213  Sterimol/B1: 2.61294  Sterimol/B2: 3.72884  Sterimol/B3: 5.36302
  Sterimol/B4: 7.5045  Sterimol/L: 15.352 
 
 Surface and Volume Properties
  Accessible surface: 571.676  Positive charged surface: 292.031  Negative charged surface: 279.645  Volume: 311.75
  Hydrophobic surface: 320.156  Hydrophilic surface: 251.52
 
 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.