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COMGENEX-ZINC06777728

 MMsINC code: MMs01210080
Type: Ionized
Formula: C18H25F3N3O2S+
SMILES:   S1C(C)C(=O)N(CCC(=O)NCC[NH+](C)C)C1c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C18H24F3N3O2S/c1-12-16(26)24(9-7-15(25)22-8-10-23(2)3)17(27-12)13-5-4-6-14(11-13)18(19,20)21/h4-6,11-12,17H,7-10H2,1-3H3,(H,22,25)/p+1/t12-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.477 g/mol  logS: -3.75822  SlogP: 1.7257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810865  Sterimol/B1: 2.24045  Sterimol/B2: 4.0359  Sterimol/B3: 4.20503
  Sterimol/B4: 9.45842  Sterimol/L: 17.6233 
 
 Surface and Volume Properties
  Accessible surface: 657.008  Positive charged surface: 416.017  Negative charged surface: 240.991  Volume: 362.75
  Hydrophobic surface: 388.892  Hydrophilic surface: 268.116
 
 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:


MMs01210079
COMGENEX-ZINC06777728