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PUBCHEM-ZINC03690019

 MMsINC code: MMs03043369
Type: Neutral
Formula: C16H14FN3S
SMILES:   s1cc(cc1-c1nn(c2NCCc12)-c1ccc(F)cc1)C
InChI:   InChI=1/C16H14FN3S/c1-10-8-14(21-9-10)15-13-6-7-18-16(13)20(19-15)12-4-2-11(17)3-5-12/h2-5,8-9,18H,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.373 g/mol  logS: -4.30356  SlogP: 4.01629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454223  Sterimol/B1: 2.40063  Sterimol/B2: 2.91458  Sterimol/B3: 3.77171
  Sterimol/B4: 7.94548  Sterimol/L: 15.412 
 
 Surface and Volume Properties
  Accessible surface: 527.906  Positive charged surface: 297.349  Negative charged surface: 230.557  Volume: 275.75
  Hydrophobic surface: 478.216  Hydrophilic surface: 49.69
 
 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.