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PUBCHEM-ZINC03691733

 MMsINC code: MMs03044254
Type: Neutral
Formula: C17H15F2N3S
SMILES:   s1cccc1-c1nn(c2NCCCCc12)-c1ccc(F)cc1F
InChI:   InChI=1/C17H15F2N3S/c18-11-6-7-14(13(19)10-11)22-17-12(4-1-2-8-20-17)16(21-22)15-5-3-9-23-15/h3,5-7,9-10,20H,1-2,4,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.39 g/mol  logS: -4.84161  SlogP: 4.62717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868419  Sterimol/B1: 2.37243  Sterimol/B2: 2.73858  Sterimol/B3: 3.65583
  Sterimol/B4: 8.9159  Sterimol/L: 15.3685 
 
 Surface and Volume Properties
  Accessible surface: 534.754  Positive charged surface: 293.327  Negative charged surface: 241.427  Volume: 294.25
  Hydrophobic surface: 499.658  Hydrophilic surface: 35.096
 
 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.