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PUBCHEM-ZINC06175112

 MMsINC code: MMs03581179
Type: Neutral
Formula: C17H19NO2S2
SMILES:   s1cc(cc1)C(N1CCCC1C(O)=O)c1ccc(SC)cc1
InChI:   InChI=1/C17H19NO2S2/c1-21-14-6-4-12(5-7-14)16(13-8-10-22-11-13)18-9-2-3-15(18)17(19)20/h4-8,10-11,15-16H,2-3,9H2,1H3,(H,19,20)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.476 g/mol  logS: -4.2476  SlogP: 4.2039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198048  Sterimol/B1: 2.58692  Sterimol/B2: 5.35771  Sterimol/B3: 5.37547
  Sterimol/B4: 6.62875  Sterimol/L: 14.1615 
 
 Surface and Volume Properties
  Accessible surface: 545.308  Positive charged surface: 307.078  Negative charged surface: 238.23  Volume: 307.875
  Hydrophobic surface: 439.404  Hydrophilic surface: 105.904
 
 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


MMs03581180
PUBCHEM-ZINC06175112