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CHEMBRIDGE-ZINC04803449

 MMsINC code: MMs00787238
Type: Ionized
Formula: C19H17N2O4S-
SMILES:   S=C1N(CC)C(=O)/C(/N1CC)=C\c1oc(cc1)-c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C19H18N2O4S/c1-3-20-15(17(22)21(4-2)19(20)26)11-14-8-9-16(25-14)12-6-5-7-13(10-12)18(23)24/h5-11H,3-4H2,1-2H3,(H,23,24)/p-1/b15-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.421 g/mol  logS: -6.77069  SlogP: 2.1199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119176  Sterimol/B1: 2.49184  Sterimol/B2: 3.6645  Sterimol/B3: 6.27908
  Sterimol/B4: 7.94968  Sterimol/L: 16.1437 
 
 Surface and Volume Properties
  Accessible surface: 608.552  Positive charged surface: 317.449  Negative charged surface: 291.103  Volume: 341.75
  Hydrophobic surface: 383.91  Hydrophilic surface: 224.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00787237
CHEMBRIDGE-ZINC04803449