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ASINEX-ZINC06678684

 MMsINC code: MMs00442889
Type: Neutral
Formula: C15H18N2O4S2
SMILES:   s1cc(S(=O)(=O)NC(CO)(C)C)cc1C(=O)Nc1ccccc1
InChI:   InChI=1/C15H18N2O4S2/c1-15(2,10-18)17-23(20,21)12-8-13(22-9-12)14(19)16-11-6-4-3-5-7-11/h3-9,17-18H,10H2,1-2H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.451 g/mol  logS: -3.4514  SlogP: 2.0496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078269  Sterimol/B1: 3.84452  Sterimol/B2: 4.04335  Sterimol/B3: 4.6491
  Sterimol/B4: 4.84864  Sterimol/L: 16.9534 
 
 Surface and Volume Properties
  Accessible surface: 562.21  Positive charged surface: 300.327  Negative charged surface: 261.883  Volume: 309
  Hydrophobic surface: 379.673  Hydrophilic surface: 182.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.