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IBS-ZINC02149180

 MMsINC code: MMs01795573
Type: Neutral
Formula: C20H22N2O4S
SMILES:   S(CC(NC(=O)CC(NC(=O)c1ccccc1)c1ccccc1)C(O)=O)C
InChI:   InChI=1/C20H22N2O4S/c1-27-13-17(20(25)26)21-18(23)12-16(14-8-4-2-5-9-14)22-19(24)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -4.34112  SlogP: 2.5757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874297  Sterimol/B1: 3.3469  Sterimol/B2: 4.42487  Sterimol/B3: 6.22782
  Sterimol/B4: 7.16163  Sterimol/L: 16.2775 
 
 Surface and Volume Properties
  Accessible surface: 678.924  Positive charged surface: 381.202  Negative charged surface: 297.722  Volume: 364.75
  Hydrophobic surface: 512.339  Hydrophilic surface: 166.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules


MMs01795574
IBS-ZINC02149180