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COMGENEX-ZINC06688261

MMsINC code: MMs01183156

Type: Ionized
Formula: C14H18F3N2OS+
SMILES:   S1C(C)C(=O)N(CC[NH2+]C)C1c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C14H17F3N2OS/c1-9-12(20)19(8-7-18-2)13(21-9)10-3-5-11(6-4-10)14(15,16)17/h3-6,9,13,18H,7-8H2,1-2H3/p+1/t9-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.2774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.371 g/mol  logS: -3.57278  SlogP: 2.2681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129609  Sterimol/B1: 2.25231  Sterimol/B2: 3.0944  Sterimol/B3: 4.34032
  Sterimol/B4: 8.75461  Sterimol/L: 14.2323 
 
 Surface and Volume Properties
  Accessible surface: 535.008  Positive charged surface: 305.267  Negative charged surface: 229.741  Volume: 282.5
  Hydrophobic surface: 282.435  Hydrophilic surface: 252.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs01183155
COMGENEX-ZINC06688261