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ASINEX-ZINC06681782

 MMsINC code: MMs00445257
Type: Neutral
Formula: C17H20N2O4S2
SMILES:   s1cc(S(=O)(=O)NCC2OCCC2)cc1C(=O)Nc1ccccc1C
InChI:   InChI=1/C17H20N2O4S2/c1-12-5-2-3-7-15(12)19-17(20)16-9-14(11-24-16)25(21,22)18-10-13-6-4-8-23-13/h2-3,5,7,9,11,13,18H,4,6,8,10H2,1H3,(H,19,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=59.8596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.489 g/mol  logS: -3.85501  SlogP: 2.76612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467045  Sterimol/B1: 2.30619  Sterimol/B2: 3.76737  Sterimol/B3: 4.03323
  Sterimol/B4: 7.72281  Sterimol/L: 19.4363 
 
 Surface and Volume Properties
  Accessible surface: 629.239  Positive charged surface: 355.628  Negative charged surface: 273.612  Volume: 333.75
  Hydrophobic surface: 504.032  Hydrophilic surface: 125.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.