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CHEMBRIDGE-ZINC04803449

 MMsINC code: MMs00787237
Type: Neutral
Formula: C19H18N2O4S
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)/b15-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.429 g/mol  logS: -6.51024  SlogP: 3.4546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104729  Sterimol/B1: 2.5477  Sterimol/B2: 3.57302  Sterimol/B3: 6.05406
  Sterimol/B4: 8.07682  Sterimol/L: 15.372 
 
 Surface and Volume Properties
  Accessible surface: 608.038  Positive charged surface: 341.125  Negative charged surface: 266.913  Volume: 338.625
  Hydrophobic surface: 374.951  Hydrophilic surface: 233.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00787238
CHEMBRIDGE-ZINC04803449