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ENAMINE-ZINC04987212

 MMsINC code: MMs01572663
Type: Neutral
Formula: C17H13F2N3O2S
SMILES:   S(C(C(=O)Nc1ccccc1F)C)c1oc(nn1)-c1ccccc1F
InChI:   InChI=1/C17H13F2N3O2S/c1-10(15(23)20-14-9-5-4-8-13(14)19)25-17-22-21-16(24-17)11-6-2-3-7-12(11)18/h2-10H,1H3,(H,20,23)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.372 g/mol  logS: -7.88865  SlogP: 4.1341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121211  Sterimol/B1: 2.45534  Sterimol/B2: 2.56305  Sterimol/B3: 3.66929
  Sterimol/B4: 5.48424  Sterimol/L: 20.4662 
 
 Surface and Volume Properties
  Accessible surface: 585.268  Positive charged surface: 285.217  Negative charged surface: 300.052  Volume: 310
  Hydrophobic surface: 443.232  Hydrophilic surface: 142.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.