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NCID-ZINC05699501

 MMsINC code: MMs02486248
Type: Neutral
Formula: C19H30N2O5S3
SMILES:   S(CCC(NS(=O)(=O)Cc1ccccc1)C(=O)NC(CCSC)C(OCC)=O)C
InChI:   InChI=1/C19H30N2O5S3/c1-4-26-19(23)17(11-13-28-3)20-18(22)16(10-12-27-2)21-29(24,25)14-15-8-6-5-7-9-15/h5-9,16-17,21H,4,10-14H2,1-3H3,(H,20,22)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.656 g/mol  logS: -4.46215  SlogP: 2.2951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152057  Sterimol/B1: 2.83532  Sterimol/B2: 6.49851  Sterimol/B3: 6.8015
  Sterimol/B4: 8.02032  Sterimol/L: 18.837 
 
 Surface and Volume Properties
  Accessible surface: 791.417  Positive charged surface: 460.78  Negative charged surface: 330.637  Volume: 425.875
  Hydrophobic surface: 571.873  Hydrophilic surface: 219.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.