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MAYBRIDGE-ZINC00165040

 MMsINC code: MMs02144888
Type: Neutral
Formula: C10H11FN2S
SMILES:   S1CCCN=C1Nc1cc(F)ccc1
InChI:   InChI=1/C10H11FN2S/c11-8-3-1-4-9(7-8)13-10-12-5-2-6-14-10/h1,3-4,7H,2,5-6H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.276 g/mol  logS: -3.37517  SlogP: 2.7305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070218  Sterimol/B1: 2.26952  Sterimol/B2: 2.50813  Sterimol/B3: 3.92093
  Sterimol/B4: 5.12748  Sterimol/L: 12.3292 
 
 Surface and Volume Properties
  Accessible surface: 398.947  Positive charged surface: 258.177  Negative charged surface: 140.77  Volume: 190.625
  Hydrophobic surface: 333.943  Hydrophilic surface: 65.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.