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PUBCHEM-ZINC06817002

 MMsINC code: MMs03867406
Type: Neutral
Formula: C16H18N2O2S
SMILES:   s1cc(cc1)C(N1CCCC1C(O)=O)Cc1ncccc1
InChI:   InChI=1/C16H18N2O2S/c19-16(20)14-5-3-8-18(14)15(12-6-9-21-11-12)10-13-4-1-2-7-17-13/h1-2,4,6-7,9,11,14-15H,3,5,8,10H2,(H,19,20)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.398 g/mol  logS: -2.18245  SlogP: 3.07137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207263  Sterimol/B1: 3.14578  Sterimol/B2: 4.42632  Sterimol/B3: 4.69483
  Sterimol/B4: 4.92147  Sterimol/L: 13.2129 
 
 Surface and Volume Properties
  Accessible surface: 484.627  Positive charged surface: 303.324  Negative charged surface: 181.303  Volume: 274.625
  Hydrophobic surface: 420.521  Hydrophilic surface: 64.106
 
 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.