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IFLAB-ZINC04554371

 MMsINC code: MMs02059112
Type: Neutral
Formula: C17H24FN3O4S
SMILES:   S(=O)(=O)(N1CCCCC1CCNC(=O)C(=O)NC)c1ccc(F)cc1C
InChI:   InChI=1/C17H24FN3O4S/c1-12-11-13(18)6-7-15(12)26(24,25)21-10-4-3-5-14(21)8-9-20-17(23)16(22)19-2/h6-7,11,14H,3-5,8-10H2,1-2H3,(H,19,22)(H,20,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.46 g/mol  logS: -3.05495  SlogP: 0.92962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673128  Sterimol/B1: 2.78168  Sterimol/B2: 4.50052  Sterimol/B3: 4.95324
  Sterimol/B4: 7.86345  Sterimol/L: 15.96 
 
 Surface and Volume Properties
  Accessible surface: 605.731  Positive charged surface: 396.746  Negative charged surface: 208.986  Volume: 340.25
  Hydrophobic surface: 457.993  Hydrophilic surface: 147.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.