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PUBCHEM-ZINC03694204

 MMsINC code: MMs03045235
Type: Neutral
Formula: C17H16FN3S
SMILES:   s1cc(cc1)-c1nn(c2NCCCCc12)-c1ccc(F)cc1
InChI:   InChI=1/C17H16FN3S/c18-13-4-6-14(7-5-13)21-17-15(3-1-2-9-19-17)16(20-21)12-8-10-22-11-12/h4-8,10-11,19H,1-3,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.4 g/mol  logS: -4.57783  SlogP: 4.48807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812341  Sterimol/B1: 2.5122  Sterimol/B2: 3.73027  Sterimol/B3: 4.14622
  Sterimol/B4: 7.70255  Sterimol/L: 15.0231 
 
 Surface and Volume Properties
  Accessible surface: 526.672  Positive charged surface: 276.616  Negative charged surface: 246.425  Volume: 289.125
  Hydrophobic surface: 492.45  Hydrophilic surface: 34.222
 
 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.