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ENAMINE-ZINC04602097

 MMsINC code: MMs01550522
Type: Neutral
Formula: C15H18FN3O2S
SMILES:   S(CC(=O)NCCC(C)C)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C15H18FN3O2S/c1-10(2)7-8-17-13(20)9-22-15-19-18-14(21-15)11-3-5-12(16)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -7.00202  SlogP: 3.1301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010958  Sterimol/B1: 2.41286  Sterimol/B2: 2.72096  Sterimol/B3: 3.65228
  Sterimol/B4: 4.65201  Sterimol/L: 21.6555 
 
 Surface and Volume Properties
  Accessible surface: 603.11  Positive charged surface: 343.335  Negative charged surface: 259.776  Volume: 299.625
  Hydrophobic surface: 403.31  Hydrophilic surface: 199.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.