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CHEMBRIDGE-ZINC02060181

 MMsINC code: MMs00701163
Type: Neutral
Formula: C23H23NO3S
SMILES:   s1cc(-c2ccc(cc2)C)c(C(O)=O)c1NC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H23NO3S/c1-14-5-7-15(8-6-14)18-13-28-21(19(18)22(26)27)24-20(25)16-9-11-17(12-10-16)23(2,3)4/h5-13H,1-4H3,(H,24,25)(H,26,27)

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Potential Energy
Epot(MMFF94)=110.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.507 g/mol  logS: -8.20916  SlogP: 5.97152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241953  Sterimol/B1: 2.81828  Sterimol/B2: 3.60815  Sterimol/B3: 3.62263
  Sterimol/B4: 6.16601  Sterimol/L: 20.711 
 
 Surface and Volume Properties
  Accessible surface: 671.563  Positive charged surface: 365.036  Negative charged surface: 306.526  Volume: 380.375
  Hydrophobic surface: 513.29  Hydrophilic surface: 158.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00701164
CHEMBRIDGE-ZINC02060181