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PUBCHEM-ZINC05780327

 MMsINC code: MMs03383348
Type: Neutral
Formula: C20H23NO5S2
SMILES:   S(CC(OCC(=O)N(CC)C1CCS(=O)(=O)C1)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H23NO5S2/c1-2-21(17-9-10-28(24,25)14-17)19(22)12-26-20(23)13-27-18-8-7-15-5-3-4-6-16(15)11-18/h3-8,11,17H,2,9-10,12-14H2,1H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=85.1624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.538 g/mol  logS: -5.5479  SlogP: 2.5107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0225022  Sterimol/B1: 2.55137  Sterimol/B2: 2.58727  Sterimol/B3: 4.60992
  Sterimol/B4: 8.2215  Sterimol/L: 21.4961 
 
 Surface and Volume Properties
  Accessible surface: 679.903  Positive charged surface: 367.893  Negative charged surface: 302.219  Volume: 377.375
  Hydrophobic surface: 490.756  Hydrophilic surface: 189.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.