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ASINEX-ZINC05099991

 MMsINC code: MMs00441228
Type: Neutral
Formula: C12H15NO3S2
SMILES:   S(=O)(=O)(N1S(=O)CC(C)=C(C1)C)c1ccccc1
InChI:   InChI=1/C12H15NO3S2/c1-10-8-13(17(14)9-11(10)2)18(15,16)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.388 g/mol  logS: -2.178  SlogP: 1.691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308389  Sterimol/B1: 2.37262  Sterimol/B2: 3.72562  Sterimol/B3: 5.09945
  Sterimol/B4: 5.79363  Sterimol/L: 11.3663 
 
 Surface and Volume Properties
  Accessible surface: 456.35  Positive charged surface: 256.796  Negative charged surface: 199.554  Volume: 247.25
  Hydrophobic surface: 346.253  Hydrophilic surface: 110.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.