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PUBCHEM-ZINC02017960

 MMsINC code: MMs02853651
Type: Neutral
Formula: C16H21NO2S2
SMILES:   s1cc(cc1)C(O)(CC(N1CCOCC1)C)c1ccsc1
InChI:   InChI=1/C16H21NO2S2/c1-13(17-4-6-19-7-5-17)10-16(18,14-2-8-20-11-14)15-3-9-21-12-15/h2-3,8-9,11-13,18H,4-7,10H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.481 g/mol  logS: -2.94965  SlogP: 3.4678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1722  Sterimol/B1: 1.969  Sterimol/B2: 5.39238  Sterimol/B3: 5.57024
  Sterimol/B4: 6.03972  Sterimol/L: 13.8987 
 
 Surface and Volume Properties
  Accessible surface: 529.839  Positive charged surface: 303.257  Negative charged surface: 226.582  Volume: 303.5
  Hydrophobic surface: 482.249  Hydrophilic surface: 47.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02853652
PUBCHEM-ZINC02017960