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PUBCHEM-ZINC03726262

 MMsINC code: MMs03058372
Type: Neutral
Formula: C15H17FN2S
SMILES:   s1cc(cc1)C(N1CCNCC1)c1ccccc1F
InChI:   InChI=1/C15H17FN2S/c16-14-4-2-1-3-13(14)15(12-5-10-19-11-12)18-8-6-17-7-9-18/h1-5,10-11,15,17H,6-9H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.379 g/mol  logS: -2.88874  SlogP: 2.9773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198994  Sterimol/B1: 2.39871  Sterimol/B2: 3.00031  Sterimol/B3: 4.61883
  Sterimol/B4: 8.64029  Sterimol/L: 11.8328 
 
 Surface and Volume Properties
  Accessible surface: 480.459  Positive charged surface: 296.062  Negative charged surface: 184.397  Volume: 262.5
  Hydrophobic surface: 448.085  Hydrophilic surface: 32.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03058373
PUBCHEM-ZINC03726262