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IBS-ZINC06669673

 MMsINC code: MMs01965031
Type: Neutral
Formula: C20H20N2O5S
SMILES:   s1c2c(CC(OC2)(C)C)c2c1N(Cc1ccccc1)C(=O)N(CC(O)=O)C2=O
InChI:   InChI=1/C20H20N2O5S/c1-20(2)8-13-14(11-27-20)28-18-16(13)17(25)21(10-15(23)24)19(26)22(18)9-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=55.5696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.455 g/mol  logS: -4.56208  SlogP: 3.79917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110314  Sterimol/B1: 2.44285  Sterimol/B2: 4.48165  Sterimol/B3: 5.14952
  Sterimol/B4: 9.41249  Sterimol/L: 15.1492 
 
 Surface and Volume Properties
  Accessible surface: 608.227  Positive charged surface: 371.765  Negative charged surface: 236.461  Volume: 354.875
  Hydrophobic surface: 396.941  Hydrophilic surface: 211.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01965032
IBS-ZINC06669673