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COMGENEX-ZINC06727774

 MMsINC code: MMs01196003
Type: Ionized
Formula: C15H20F3N2OS+
SMILES:   S1CC(=O)N(CC[NH2+]C(C)C)C1c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C15H19F3N2OS/c1-10(2)19-6-7-20-13(21)9-22-14(20)11-4-3-5-12(8-11)15(16,17)18/h3-5,8,10,14,19H,6-7,9H2,1-2H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.398 g/mol  logS: -3.89999  SlogP: 2.6582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12502  Sterimol/B1: 4.17026  Sterimol/B2: 4.66184  Sterimol/B3: 4.88303
  Sterimol/B4: 5.24456  Sterimol/L: 14.7419 
 
 Surface and Volume Properties
  Accessible surface: 564.906  Positive charged surface: 305.588  Negative charged surface: 259.318  Volume: 299
  Hydrophobic surface: 325.737  Hydrophilic surface: 239.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs01196002
COMGENEX-ZINC06727774