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COMGENEX-ZINC06774816

 MMsINC code: MMs01206923
Type: Ionized
Formula: C16H23FN3OS+
SMILES:   S1C(C)C(=O)N(CCN2CC[NH2+]CC2)C1c1ccc(F)cc1
InChI:   InChI=1/C16H22FN3OS/c1-12-15(21)20(11-10-19-8-6-18-7-9-19)16(22-12)13-2-4-14(17)5-3-13/h2-5,12,16,18H,6-11H2,1H3/p+1/t12-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.444 g/mol  logS: -2.85794  SlogP: 0.7627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133348  Sterimol/B1: 2.39302  Sterimol/B2: 3.484  Sterimol/B3: 4.16102
  Sterimol/B4: 9.2224  Sterimol/L: 14.0593 
 
 Surface and Volume Properties
  Accessible surface: 571.857  Positive charged surface: 394.751  Negative charged surface: 177.107  Volume: 313
  Hydrophobic surface: 422.808  Hydrophilic surface: 149.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01206922
COMGENEX-ZINC06774816