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CHEMBRIDGE-ZINC01125625

 MMsINC code: MMs00665689
Type: Ionized
Formula: C20H21N2O4S-
SMILES:   S=C(Nc1cccc(C(=O)[O-])c1C)NC(=O)c1ccc(OC(CC)C)cc1
InChI:   InChI=1/C20H22N2O4S/c1-4-12(2)26-15-10-8-14(9-11-15)18(23)22-20(27)21-17-7-5-6-16(13(17)3)19(24)25/h5-12H,4H2,1-3H3,(H,24,25)(H2,21,22,23,27)/p-1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -6.11525  SlogP: 2.66262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383053  Sterimol/B1: 2.42014  Sterimol/B2: 3.51581  Sterimol/B3: 3.60181
  Sterimol/B4: 8.38251  Sterimol/L: 19.797 
 
 Surface and Volume Properties
  Accessible surface: 678.468  Positive charged surface: 361.605  Negative charged surface: 316.863  Volume: 367.5
  Hydrophobic surface: 445.263  Hydrophilic surface: 233.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00665688
CHEMBRIDGE-ZINC01125625