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NCID-ZINC04537214

MMsINC code: MMs02390567

Type: Ionized
Formula: C22H25N2O5S-
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)/p-1/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.6225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.517 g/mol  logS: -5.05971  SlogP: 1.77827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153894  Sterimol/B1: 2.30514  Sterimol/B2: 2.32528  Sterimol/B3: 7.88359
  Sterimol/B4: 11.5801  Sterimol/L: 16.9049 
 
 Surface and Volume Properties
  Accessible surface: 749.847  Positive charged surface: 412.902  Negative charged surface: 336.945  Volume: 410.375
  Hydrophobic surface: 552.105  Hydrophilic surface: 197.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02390566
NCID-ZINC04537214