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IBS-ZINC02211664

 MMsINC code: MMs01804191
Type: Neutral
Formula: C22H26N2O5S2
SMILES:   s1c2CC(CCc2c(C(=O)NC2CCS(=O)(=O)C2)c1NC(=O)c1ccccc1OC)C
InChI:   InChI=1/C22H26N2O5S2/c1-13-7-8-16-18(11-13)30-22(24-20(25)15-5-3-4-6-17(15)29-2)19(16)21(26)23-14-9-10-31(27,28)12-14/h3-6,13-14H,7-12H2,1-2H3,(H,23,26)(H,24,25)/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.591 g/mol  logS: -5.5822  SlogP: 3.05064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451242  Sterimol/B1: 3.01437  Sterimol/B2: 3.05174  Sterimol/B3: 4.07772
  Sterimol/B4: 11.7958  Sterimol/L: 17.0398 
 
 Surface and Volume Properties
  Accessible surface: 714.05  Positive charged surface: 453.539  Negative charged surface: 260.511  Volume: 411.75
  Hydrophobic surface: 554.635  Hydrophilic surface: 159.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.