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PUBCHEM-ZINC03695672

 MMsINC code: MMs03045799
Type: Neutral
Formula: C18H16F3N3S
SMILES:   s1cc(cc1)-c1nn(c2NCCCCc12)-c1ccccc1C(F)(F)F
InChI:   InChI=1/C18H16F3N3S/c19-18(20,21)14-6-1-2-7-15(14)24-17-13(5-3-4-9-22-17)16(23-24)12-8-10-25-11-12/h1-2,6-8,10-11,22H,3-5,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.407 g/mol  logS: -5.3394  SlogP: 5.67927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059995  Sterimol/B1: 3.09025  Sterimol/B2: 3.14845  Sterimol/B3: 5.86758
  Sterimol/B4: 6.53068  Sterimol/L: 14.3321 
 
 Surface and Volume Properties
  Accessible surface: 539.672  Positive charged surface: 254.721  Negative charged surface: 281.149  Volume: 309.875
  Hydrophobic surface: 435.25  Hydrophilic surface: 104.422
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.