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PUBCHEM-ZINC02946516

 MMsINC code: MMs02964499
Type: Neutral
Formula: C18H11NO5S
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)C(O)=O)\C(=O)N(CC#C)C1=O
InChI:   InChI=1/C18H11NO5S/c1-2-9-19-16(20)15(25-18(19)23)10-13-7-8-14(24-13)11-3-5-12(6-4-11)17(21)22/h1,3-8,10H,9H2,(H,21,22)/b15-10-

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Potential Energy
Epot(MMFF94)=30.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.354 g/mol  logS: -6.01947  SlogP: 3.31431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224896  Sterimol/B1: 2.44199  Sterimol/B2: 3.38375  Sterimol/B3: 4.48855
  Sterimol/B4: 7.20404  Sterimol/L: 18.3364 
 
 Surface and Volume Properties
  Accessible surface: 584.346  Positive charged surface: 268.606  Negative charged surface: 315.739  Volume: 308.25
  Hydrophobic surface: 360.782  Hydrophilic surface: 223.564
 
 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


MMs02964500
PUBCHEM-ZINC02946516