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COMGENEX-ZINC06833174

 MMsINC code: MMs01212447
Type: Ionized
Formula: C19H29FN3O2S+
SMILES:   S1CC(=O)N(C(CC(C)C)C(=O)NCC[NH+](C)C)C1c1cc(F)ccc1
InChI:   InChI=1/C19H28FN3O2S/c1-13(2)10-16(18(25)21-8-9-22(3)4)23-17(24)12-26-19(23)14-6-5-7-15(20)11-14/h5-7,11,13,16,19H,8-10,12H2,1-4H3,(H,21,25)/p+1/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.524 g/mol  logS: -4.34694  SlogP: 1.1706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160503  Sterimol/B1: 2.44566  Sterimol/B2: 3.28264  Sterimol/B3: 6.40825
  Sterimol/B4: 9.19357  Sterimol/L: 16.7253 
 
 Surface and Volume Properties
  Accessible surface: 649.862  Positive charged surface: 449.053  Negative charged surface: 200.809  Volume: 378.875
  Hydrophobic surface: 462.716  Hydrophilic surface: 187.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01212446
COMGENEX-ZINC06833174