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CHEMDIV-ZINC04884204

 MMsINC code: MMs00960780
Type: Neutral
Formula: C20H20N2O6S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(=O)C)c1cc2CCN(c2cc1)C(=O)CCC(O)=O
InChI:   InChI=1/C20H20N2O6S/c1-13(23)14-3-2-4-16(11-14)21-29(27,28)17-5-6-18-15(12-17)9-10-22(18)19(24)7-8-20(25)26/h2-6,11-12,21H,7-10H2,1H3,(H,25,26)

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Potential Energy
Epot(MMFF94)=61.8083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.454 g/mol  logS: -3.39864  SlogP: 2.44387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110627  Sterimol/B1: 2.1528  Sterimol/B2: 3.58813  Sterimol/B3: 5.30662
  Sterimol/B4: 10.0269  Sterimol/L: 17.2946 
 
 Surface and Volume Properties
  Accessible surface: 654.015  Positive charged surface: 379.298  Negative charged surface: 274.717  Volume: 363.75
  Hydrophobic surface: 408.242  Hydrophilic surface: 245.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00960781
CHEMDIV-ZINC04884204