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ENAMINE-ZINC06552151

 MMsINC code: MMs01672004
Type: Neutral
Formula: C16H21NO3S2
SMILES:   S(=O)(=O)(NCCSCc1occc1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C16H21NO3S2/c1-12-9-13(2)16(14(3)10-12)22(18,19)17-6-8-21-11-15-5-4-7-20-15/h4-5,7,9-10,17H,6,8,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.48 g/mol  logS: -4.52907  SlogP: 3.68296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965304  Sterimol/B1: 2.14359  Sterimol/B2: 2.92001  Sterimol/B3: 5.62748
  Sterimol/B4: 7.75365  Sterimol/L: 17.142 
 
 Surface and Volume Properties
  Accessible surface: 597.427  Positive charged surface: 330.541  Negative charged surface: 266.886  Volume: 314.125
  Hydrophobic surface: 483.474  Hydrophilic surface: 113.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.