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CHEMBRIDGE-ZINC04694634

 MMsINC code: MMs00777380
Type: Ionized
Formula: C21H17N2O5S-
SMILES:   S1\C(=C/c2ccc(cc2)C(=O)[O-])\C(=O)N(CC(=O)Nc2cc(C)c(cc2)C)C1
=O
InChI:   InChI=1/C21H18N2O5S/c1-12-3-8-16(9-13(12)2)22-18(24)11-23-19(25)17(29-21(23)28)10-14-4-6-15(7-5-14)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)=53.5148 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: 0.0631837  Sterimol/B1: 2.91667  Sterimol/B2: 4.83992  Sterimol/B3: 5.41845
  Sterimol/B4: 8.51214  Sterimol/L: 18.3274 
 
 Surface and Volume Properties
  Accessible surface: 678.357  Positive charged surface: 328.486  Negative charged surface: 349.871  Volume: 369.375
  Hydrophobic surface: 432.118  Hydrophilic surface: 246.239
 
 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
  search links for this molecule:  
   
Parent related molecule:


MMs00777379
CHEMBRIDGE-ZINC04694634