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PUBCHEM-ZINC03746957

 MMsINC code: MMs03068499
Type: Neutral
Formula: C15H17NO2S2
SMILES:   s1c(ccc1C)C(N1CCCC1C(O)=O)c1sccc1
InChI:   InChI=1/C15H17NO2S2/c1-10-6-7-13(20-10)14(12-5-3-9-19-12)16-8-2-4-11(16)15(17)18/h3,5-7,9,11,14H,2,4,8H2,1H3,(H,17,18)/t11-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.438 g/mol  logS: -3.49918  SlogP: 3.85192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151872  Sterimol/B1: 2.90829  Sterimol/B2: 4.8066  Sterimol/B3: 5.51793
  Sterimol/B4: 6.03879  Sterimol/L: 13.446 
 
 Surface and Volume Properties
  Accessible surface: 507.399  Positive charged surface: 303.238  Negative charged surface: 204.161  Volume: 280.75
  Hydrophobic surface: 441.786  Hydrophilic surface: 65.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.