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COMGENEX-ZINC06688262

 MMsINC code: MMs01183157
Type: Neutral
Formula: C14H17F3N2OS
SMILES:   S1C(C)C(=O)N(CCNC)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/t9-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.363 g/mol  logS: -3.59717  SlogP: 3.2943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148225  Sterimol/B1: 2.50389  Sterimol/B2: 3.46407  Sterimol/B3: 4.08867
  Sterimol/B4: 9.47763  Sterimol/L: 13.2305 
 
 Surface and Volume Properties
  Accessible surface: 527.365  Positive charged surface: 288.255  Negative charged surface: 239.111  Volume: 277.75
  Hydrophobic surface: 312.341  Hydrophilic surface: 215.024
 
 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


MMs01183158
COMGENEX-ZINC06688262