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ASINEX-ZINC05018653

 MMsINC code: MMs00437383
Type: Neutral
Formula: C18H28N2O6S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC(COC)C)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H28N2O6S/c1-13(12-24-2)19-18(21)14-6-5-9-20(11-14)27(22,23)15-7-8-16(25-3)17(10-15)26-4/h7-8,10,13-14H,5-6,9,11-12H2,1-4H3,(H,19,21)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.496 g/mol  logS: -2.35048  SlogP: 1.2556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144069  Sterimol/B1: 4.23627  Sterimol/B2: 4.62524  Sterimol/B3: 5.10777
  Sterimol/B4: 7.58965  Sterimol/L: 15.7611 
 
 Surface and Volume Properties
  Accessible surface: 664.852  Positive charged surface: 518.144  Negative charged surface: 146.708  Volume: 370.375
  Hydrophobic surface: 536.97  Hydrophilic surface: 127.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.