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PUBCHEM-ZINC02998320

 MMsINC code: MMs02977621
Type: Ionized
Formula: C21H23N2O6S-
SMILES:   S=C(Nc1cc(ccc1)C(=O)[O-])NC(=O)c1cc(OCC)c(OCC)c(OCC)c1
InChI:   InChI=1/C21H24N2O6S/c1-4-27-16-11-14(12-17(28-5-2)18(16)29-6-3)19(24)23-21(30)22-15-9-7-8-13(10-15)20(25)26/h7-12H,4-6H2,1-3H3,(H,25,26)(H2,22,23,24,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.489 g/mol  logS: -6.18098  SlogP: 2.373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694475  Sterimol/B1: 2.56405  Sterimol/B2: 4.49793  Sterimol/B3: 4.78363
  Sterimol/B4: 11.2408  Sterimol/L: 18.8045 
 
 Surface and Volume Properties
  Accessible surface: 751.226  Positive charged surface: 447.846  Negative charged surface: 303.38  Volume: 399.375
  Hydrophobic surface: 468.066  Hydrophilic surface: 283.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02977620
PUBCHEM-ZINC02998320