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ASINEX-ZINC04988541

 MMsINC code: MMs00424419
Type: Neutral
Formula: C18H26N2O4S2
SMILES:   S(C)c1ccc(S(=O)(=O)N2CCC(CC2)C(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C18H26N2O4S2/c1-25-16-4-6-17(7-5-16)26(22,23)20-10-8-14(9-11-20)18(21)19-13-15-3-2-12-24-15/h4-7,14-15H,2-3,8-13H2,1H3,(H,19,21)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=44.5238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.548 g/mol  logS: -3.49629  SlogP: 2.1044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112319  Sterimol/B1: 2.53347  Sterimol/B2: 3.33718  Sterimol/B3: 5.13329
  Sterimol/B4: 9.23325  Sterimol/L: 17.2123 
 
 Surface and Volume Properties
  Accessible surface: 657.415  Positive charged surface: 429.774  Negative charged surface: 227.641  Volume: 362.375
  Hydrophobic surface: 508.304  Hydrophilic surface: 149.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.