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COMGENEX-ZINC06777034

 MMsINC code: MMs01209314
Type: Neutral
Formula: C19H28FN3O2S
SMILES:   S1CC(=O)N(CCN(C(C)C)C(=O)NC(C)(C)C)C1c1cc(F)ccc1
InChI:   InChI=1/C19H28FN3O2S/c1-13(2)22(18(25)21-19(3,4)5)9-10-23-16(24)12-26-17(23)14-7-6-8-15(20)11-14/h6-8,11,13,17H,9-10,12H2,1-5H3,(H,21,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.516 g/mol  logS: -4.2853  SlogP: 3.7137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165478  Sterimol/B1: 2.55242  Sterimol/B2: 4.32487  Sterimol/B3: 5.25165
  Sterimol/B4: 8.23763  Sterimol/L: 14.7612 
 
 Surface and Volume Properties
  Accessible surface: 625.896  Positive charged surface: 388.359  Negative charged surface: 237.537  Volume: 369.25
  Hydrophobic surface: 459.97  Hydrophilic surface: 165.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.