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COMGENEX-ZINC06687982

 MMsINC code: MMs01182649
Type: Ionized
Formula: C15H22FN2OS+
SMILES:   S1C(C)C(=O)N(CC[NH2+]C(C)C)C1c1ccc(F)cc1
InChI:   InChI=1/C15H21FN2OS/c1-10(2)17-8-9-18-14(19)11(3)20-15(18)12-4-6-13(16)7-5-12/h4-7,10-11,15,17H,8-9H2,1-3H3/p+1/t11-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.418 g/mol  logS: -3.46563  SlogP: 1.8555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121908  Sterimol/B1: 2.25218  Sterimol/B2: 3.70408  Sterimol/B3: 4.2848
  Sterimol/B4: 8.41644  Sterimol/L: 14.3761 
 
 Surface and Volume Properties
  Accessible surface: 549.363  Positive charged surface: 340.373  Negative charged surface: 208.99  Volume: 293.375
  Hydrophobic surface: 397.053  Hydrophilic surface: 152.31
 
 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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Parent related molecule:


MMs01182648
COMGENEX-ZINC06687982