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PUBCHEM-ZINC06815134

 MMsINC code: MMs03865651
Type: Ionized
Formula: C21H17N2O5S-
SMILES:   S1\C(=C\c2cc(ccc2)C(=O)[O-])\C(=O)N(CC(=O)Nc2cc(C)c(cc2)C)C1
=O
InChI:   InChI=1/C21H18N2O5S/c1-12-6-7-16(8-13(12)2)22-18(24)11-23-19(25)17(29-21(23)28)10-14-4-3-5-15(9-14)20(26)27/h3-10H,11H2,1-2H3,(H,22,24)(H,26,27)/p-1/b17-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -6.15879  SlogP: 2.34194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212216  Sterimol/B1: 2.93558  Sterimol/B2: 3.66087  Sterimol/B3: 4.35761
  Sterimol/B4: 6.04965  Sterimol/L: 21.4461 
 
 Surface and Volume Properties
  Accessible surface: 679.034  Positive charged surface: 333.794  Negative charged surface: 345.24  Volume: 368.625
  Hydrophobic surface: 431.775  Hydrophilic surface: 247.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03865650
PUBCHEM-ZINC06815134