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CHEMBRIDGE-ZINC00934693

 MMsINC code: MMs00645619
Type: Neutral
Formula: C14H13FN2OS
SMILES:   S(Cc1ccccc1F)C=1NC(=O)C=2CCCC=2N=1
InChI:   InChI=1/C14H13FN2OS/c15-11-6-2-1-4-9(11)8-19-14-16-12-7-3-5-10(12)13(18)17-14/h1-2,4,6H,3,5,7-8H2,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.47322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.335 g/mol  logS: -4.20016  SlogP: 3.2491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641197  Sterimol/B1: 2.42576  Sterimol/B2: 3.59133  Sterimol/B3: 4.97252
  Sterimol/B4: 5.08086  Sterimol/L: 15.3657 
 
 Surface and Volume Properties
  Accessible surface: 496.361  Positive charged surface: 290.469  Negative charged surface: 205.892  Volume: 247.375
  Hydrophobic surface: 373.915  Hydrophilic surface: 122.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.