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PUBCHEM-ZINC03775162

 MMsINC code: MMs03075644
Type: Neutral
Formula: C22H23NO4S2
SMILES:   S(C1CC(N(C1)C(=O)C(CSC(=O)c1ccccc1)C)C(O)=O)c1ccccc1
InChI:   InChI=1/C22H23NO4S2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/t15-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.561 g/mol  logS: -6.05009  SlogP: 4.0425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036  Sterimol/B1: 2.05223  Sterimol/B2: 4.68639  Sterimol/B3: 5.77957
  Sterimol/B4: 6.31368  Sterimol/L: 22.0398 
 
 Surface and Volume Properties
  Accessible surface: 703.982  Positive charged surface: 386.947  Negative charged surface: 317.035  Volume: 395.625
  Hydrophobic surface: 499.298  Hydrophilic surface: 204.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03075645
PUBCHEM-ZINC03775162