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ASINEX-ZINC00899472

MMsINC code: MMs00212106

Type: Neutral
Formula: C16H20N2O3S2
SMILES:   s1cc(cc1)CN1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1
InChI:   InChI=1/C16H20N2O3S2/c1-21-15-2-4-16(5-3-15)23(19,20)18-9-7-17(8-10-18)12-14-6-11-22-13-14/h2-6,11,13H,7-10,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.4864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.479 g/mol  logS: -2.8172  SlogP: 2.5296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105068  Sterimol/B1: 2.59305  Sterimol/B2: 3.63308  Sterimol/B3: 5.56414
  Sterimol/B4: 5.96044  Sterimol/L: 17.3625 
 
 Surface and Volume Properties
  Accessible surface: 580.615  Positive charged surface: 356.336  Negative charged surface: 224.279  Volume: 318.75
  Hydrophobic surface: 510.059  Hydrophilic surface: 70.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00212107
ASINEX-ZINC00899472