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PUBCHEM-ZINC03763983

 MMsINC code: MMs03074248
Type: Neutral
Formula: C16H18N2O2S
SMILES:   s1cccc1C(N1CC(CCC1)C(O)=O)c1cccnc1
InChI:   InChI=1/C16H18N2O2S/c19-16(20)13-5-2-8-18(11-13)15(14-6-3-9-21-14)12-4-1-7-17-10-12/h1,3-4,6-7,9-10,13,15H,2,5,8,11H2,(H,19,20)/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.398 g/mol  logS: -1.87746  SlogP: 3.1246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139636  Sterimol/B1: 2.94009  Sterimol/B2: 3.39664  Sterimol/B3: 4.32284
  Sterimol/B4: 7.84908  Sterimol/L: 13.7844 
 
 Surface and Volume Properties
  Accessible surface: 517.425  Positive charged surface: 325.166  Negative charged surface: 192.259  Volume: 284.75
  Hydrophobic surface: 411.492  Hydrophilic surface: 105.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.