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ASINEX-ZINC06680415

 MMsINC code: MMs00444229
Type: Neutral
Formula: C15H18N2O4S2
SMILES:   s1cc(S(=O)(=O)N(CC)CC)cc1C(=O)Nc1ccc(O)cc1
InChI:   InChI=1/C15H18N2O4S2/c1-3-17(4-2)23(20,21)13-9-14(22-10-13)15(19)16-11-5-7-12(18)8-6-11/h5-10,18H,3-4H2,1-2H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.451 g/mol  logS: -3.36757  SlogP: 2.7365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603902  Sterimol/B1: 2.34315  Sterimol/B2: 2.6116  Sterimol/B3: 5.4003
  Sterimol/B4: 6.55217  Sterimol/L: 17.3478 
 
 Surface and Volume Properties
  Accessible surface: 577.864  Positive charged surface: 310.796  Negative charged surface: 267.068  Volume: 310.25
  Hydrophobic surface: 389.694  Hydrophilic surface: 188.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.