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COMGENEX-ZINC06727784

 MMsINC code: MMs01196020
Type: Ionized
Formula: C13H18FN2OS+
SMILES:   S1CC(=O)N(CC[NH2+]CC)C1c1ccc(F)cc1
InChI:   InChI=1/C13H17FN2OS/c1-2-15-7-8-16-12(17)9-18-13(16)10-3-5-11(14)6-4-10/h3-6,13,15H,2,7-9H2,1H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.364 g/mol  logS: -2.81121  SlogP: 1.0785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104855  Sterimol/B1: 2.97717  Sterimol/B2: 3.62133  Sterimol/B3: 4.08001
  Sterimol/B4: 7.00174  Sterimol/L: 14.6979 
 
 Surface and Volume Properties
  Accessible surface: 503.47  Positive charged surface: 317.359  Negative charged surface: 186.11  Volume: 259.125
  Hydrophobic surface: 369.233  Hydrophilic surface: 134.237
 
 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:


MMs01196019
COMGENEX-ZINC06727784