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IBS-ZINC00754229

 MMsINC code: MMs01757941
Type: Neutral
Formula: C21H17NO4S
SMILES:   S1c2c(N=C(CC1c1cc(O)ccc1)C=1C(OC(=CC=1O)C)=O)cccc2
InChI:   InChI=1/C21H17NO4S/c1-12-9-17(24)20(21(25)26-12)16-11-19(13-5-4-6-14(23)10-13)27-18-8-3-2-7-15(18)22-16/h2-10,19,23-24H,11H2,1H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=117.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.436 g/mol  logS: -5.94407  SlogP: 5.07  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143202  Sterimol/B1: 3.06362  Sterimol/B2: 4.10212  Sterimol/B3: 4.19129
  Sterimol/B4: 9.98949  Sterimol/L: 14.7669 
 
 Surface and Volume Properties
  Accessible surface: 619.86  Positive charged surface: 346.355  Negative charged surface: 273.504  Volume: 341.25
  Hydrophobic surface: 453.754  Hydrophilic surface: 166.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.