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CHEMBLOCK-ZINC00032920

 MMsINC code: MMs00486001
Type: Neutral
Formula: C15H21NO2S
SMILES:   S(=O)(=O)(NC(CC)(C#C)C)c1ccc(C)c(C)c1C
InChI:   InChI=1/C15H21NO2S/c1-7-15(6,8-2)16-19(17,18)14-10-9-11(3)12(4)13(14)5/h1,9-10,16H,8H2,2-6H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.404 g/mol  logS: -4.10601  SlogP: 2.69207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222132  Sterimol/B1: 2.13245  Sterimol/B2: 3.7621  Sterimol/B3: 4.88207
  Sterimol/B4: 6.95748  Sterimol/L: 12.6376 
 
 Surface and Volume Properties
  Accessible surface: 487.568  Positive charged surface: 268.099  Negative charged surface: 219.469  Volume: 275.625
  Hydrophobic surface: 392.772  Hydrophilic surface: 94.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.