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PUBCHEM-ZINC02116856

 MMsINC code: MMs02873510
Type: Tautomer
Formula: C19H17NO5S
SMILES:   S1\C(=C/c2oc(cc2)-c2cc(ccc2C)C(OC)=O)\C(=O)N(CC)C1=O
InChI:   InChI=1/C19H17NO5S/c1-4-20-17(21)16(26-19(20)23)10-13-7-8-15(25-13)14-9-12(18(22)24-3)6-5-11(14)2/h5-10H,4H2,1-3H3/b16-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.413 g/mol  logS: -6.31428  SlogP: 4.09782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698061  Sterimol/B1: 2.56509  Sterimol/B2: 3.54989  Sterimol/B3: 4.03357
  Sterimol/B4: 8.43709  Sterimol/L: 17.5365 
 
 Surface and Volume Properties
  Accessible surface: 602.682  Positive charged surface: 363.189  Negative charged surface: 239.493  Volume: 333
  Hydrophobic surface: 438.944  Hydrophilic surface: 163.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02873509
PUBCHEM-ZINC02116856