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NCID-ZINC04537228

 MMsINC code: MMs02390578
Type: Neutral
Formula: C22H26N2O5S
SMILES:   S(CCC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)C(O)=O)C
InChI:   InChI=1/C22H26N2O5S/c1-30-13-12-18(21(26)27)23-20(25)19(14-16-8-4-2-5-9-16)24-22(28)29-15-17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3,(H,23,25)(H,24,28)(H,26,27)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.525 g/mol  logS: -4.79926  SlogP: 3.11297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143854  Sterimol/B1: 2.10671  Sterimol/B2: 4.30574  Sterimol/B3: 7.57697
  Sterimol/B4: 9.18224  Sterimol/L: 18.8545 
 
 Surface and Volume Properties
  Accessible surface: 733.711  Positive charged surface: 431.026  Negative charged surface: 302.685  Volume: 408.75
  Hydrophobic surface: 538.16  Hydrophilic surface: 195.551
 
 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


MMs02390579
NCID-ZINC04537228