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NCID-ZINC05125226

 MMsINC code: MMs02444335
Type: Neutral
Formula: C21H15NO5S
SMILES:   S(=O)(=O)(N)c1ccc(Oc2c3c(ccc2C)C(=O)c2c(cccc2)C3=O)cc1
InChI:   InChI=1/C21H15NO5S/c1-12-6-11-17-18(20(24)16-5-3-2-4-15(16)19(17)23)21(12)27-13-7-9-14(10-8-13)28(22,25)26/h2-11H,1H3,(H2,22,25,26)

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Potential Energy
Epot(MMFF94)=75.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.419 g/mol  logS: -6.05479  SlogP: 3.21012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121303  Sterimol/B1: 2.53353  Sterimol/B2: 3.69205  Sterimol/B3: 4.73656
  Sterimol/B4: 9.71958  Sterimol/L: 15.3193 
 
 Surface and Volume Properties
  Accessible surface: 600.071  Positive charged surface: 310.763  Negative charged surface: 289.308  Volume: 338.25
  Hydrophobic surface: 412.769  Hydrophilic surface: 187.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02444336
NCID-ZINC05125226