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PUBCHEM-ZINC03728085

 MMsINC code: MMs03059677
Type: Neutral
Formula: C15H11F2N3S
SMILES:   s1cc(cc1)-c1nn(c2NCCc12)-c1ccc(F)cc1F
InChI:   InChI=1/C15H11F2N3S/c16-10-1-2-13(12(17)7-10)20-15-11(3-5-18-15)14(19-20)9-4-6-21-8-9/h1-2,4,6-8,18H,3,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.336 g/mol  logS: -4.46927  SlogP: 3.84697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311414  Sterimol/B1: 2.78486  Sterimol/B2: 2.84264  Sterimol/B3: 3.19724
  Sterimol/B4: 7.81301  Sterimol/L: 15.08 
 
 Surface and Volume Properties
  Accessible surface: 496.459  Positive charged surface: 249.123  Negative charged surface: 242.886  Volume: 259.625
  Hydrophobic surface: 449.138  Hydrophilic surface: 47.321
 
 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.