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PUBCHEM-ZINC03726263

 MMsINC code: MMs03058374
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1366 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: 0.178597  Sterimol/B1: 2.26163  Sterimol/B2: 3.16948  Sterimol/B3: 4.30955
  Sterimol/B4: 8.75747  Sterimol/L: 11.8889 
 
 Surface and Volume Properties
  Accessible surface: 476.713  Positive charged surface: 289.285  Negative charged surface: 187.427  Volume: 262.875
  Hydrophobic surface: 444.802  Hydrophilic surface: 31.911
 
 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


MMs03058375
PUBCHEM-ZINC03726263