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CHEMDIV-ZINC01076462

 MMsINC code: MMs00862269
Type: Neutral
Formula: C21H20N2O5S
SMILES:   s1cccc1-c1n(CC(=O)Nc2ccccc2C(OC)=O)c(cc1)CCC(O)=O
InChI:   InChI=1/C21H20N2O5S/c1-28-21(27)15-5-2-3-6-16(15)22-19(24)13-23-14(9-11-20(25)26)8-10-17(23)18-7-4-12-29-18/h2-8,10,12H,9,11,13H2,1H3,(H,22,24)(H,25,26)

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Potential Energy
Epot(MMFF94)=83.4719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.466 g/mol  logS: -4.18371  SlogP: 3.92547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180304  Sterimol/B1: 2.37268  Sterimol/B2: 6.43873  Sterimol/B3: 6.61831
  Sterimol/B4: 6.98491  Sterimol/L: 15.4672 
 
 Surface and Volume Properties
  Accessible surface: 672.572  Positive charged surface: 406.57  Negative charged surface: 266.002  Volume: 373.375
  Hydrophobic surface: 525.192  Hydrophilic surface: 147.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00862270
CHEMDIV-ZINC01076462