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COMGENEX-ZINC06688034

 MMsINC code: MMs01182748
Type: Ionized
Formula: C15H22FN2OS+
SMILES:   S1C(CC)C(=O)N(CCC[NH2+]C)C1c1ccc(F)cc1
InChI:   InChI=1/C15H21FN2OS/c1-3-13-14(19)18(10-4-9-17-2)15(20-13)11-5-7-12(16)8-6-11/h5-8,13,15,17H,3-4,9-10H2,1-2H3/p+1/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.418 g/mol  logS: -3.21475  SlogP: 1.8571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100067  Sterimol/B1: 2.43756  Sterimol/B2: 3.69573  Sterimol/B3: 4.00842
  Sterimol/B4: 9.32516  Sterimol/L: 15.0192 
 
 Surface and Volume Properties
  Accessible surface: 551.994  Positive charged surface: 375.593  Negative charged surface: 176.401  Volume: 294
  Hydrophobic surface: 406.015  Hydrophilic surface: 145.979
 
 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:


MMs01182747
COMGENEX-ZINC06688034