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CHEMDIV-ZINC05150491

 MMsINC code: MMs00992912
Type: Neutral
Formula: C19H21NO3S2
SMILES:   s1c-2c(cc1C(=O)NC1CCCCCC1)CS(=O)(=O)c1c-2cccc1
InChI:   InChI=1/C19H21NO3S2/c21-19(20-14-7-3-1-2-4-8-14)16-11-13-12-25(22,23)17-10-6-5-9-15(17)18(13)24-16/h5-6,9-11,14H,1-4,7-8,12H2,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.513 g/mol  logS: -5.98231  SlogP: 4.4214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388529  Sterimol/B1: 2.51244  Sterimol/B2: 3.08323  Sterimol/B3: 4.5959
  Sterimol/B4: 7.39792  Sterimol/L: 17.8139 
 
 Surface and Volume Properties
  Accessible surface: 598.048  Positive charged surface: 334.242  Negative charged surface: 263.806  Volume: 335.875
  Hydrophobic surface: 495.212  Hydrophilic surface: 102.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.