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ASINEX-ZINC06680904

 MMsINC code: MMs00444605
Type: Neutral
Formula: C17H20N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CC(CCC2)C)cc1C(=O)Nc1ccc(O)cc1
InChI:   InChI=1/C17H20N2O4S2/c1-12-3-2-8-19(10-12)25(22,23)15-9-16(24-11-15)17(21)18-13-4-6-14(20)7-5-13/h4-7,9,11-12,20H,2-3,8,10H2,1H3,(H,18,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=52.9225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.489 g/mol  logS: -3.66907  SlogP: 3.1266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523045  Sterimol/B1: 1.99541  Sterimol/B2: 3.57111  Sterimol/B3: 4.49992
  Sterimol/B4: 8.01431  Sterimol/L: 18.482 
 
 Surface and Volume Properties
  Accessible surface: 612.282  Positive charged surface: 345.835  Negative charged surface: 266.447  Volume: 333.625
  Hydrophobic surface: 444.212  Hydrophilic surface: 168.07
 
 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.