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MAYBRIDGE-ZINC00069393

 MMsINC code: MMs02127161
Type: Neutral
Formula: C12H15FN2O2S
SMILES:   S1CC(N=C1NCc1ccc(F)cc1)(CO)CO
InChI:   InChI=1/C12H15FN2O2S/c13-10-3-1-9(2-4-10)5-14-11-15-12(6-16,7-17)8-18-11/h1-4,16-17H,5-8H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.328 g/mol  logS: -2.71236  SlogP: 1.0079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983943  Sterimol/B1: 2.42379  Sterimol/B2: 3.74835  Sterimol/B3: 4.15847
  Sterimol/B4: 4.83346  Sterimol/L: 14.5218 
 
 Surface and Volume Properties
  Accessible surface: 491.252  Positive charged surface: 324.954  Negative charged surface: 166.298  Volume: 240.5
  Hydrophobic surface: 331.034  Hydrophilic surface: 160.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.