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IBS-ZINC00348491

 MMsINC code: MMs01735071
Type: Neutral
Formula: C18H21NO3S
SMILES:   s1c(NC(=O)c2ccc(cc2)C(C)(C)C)c(cc1CC)C(O)=O
InChI:   InChI=1/C18H21NO3S/c1-5-13-10-14(17(21)22)16(23-13)19-15(20)11-6-8-12(9-7-11)18(2,3)4/h6-10H,5H2,1-4H3,(H,19,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=73.7509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.436 g/mol  logS: -5.82402  SlogP: 4.55847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293589  Sterimol/B1: 2.52275  Sterimol/B2: 2.80813  Sterimol/B3: 4.41806
  Sterimol/B4: 7.46356  Sterimol/L: 17.7232 
 
 Surface and Volume Properties
  Accessible surface: 584.567  Positive charged surface: 358.515  Negative charged surface: 226.052  Volume: 317.375
  Hydrophobic surface: 394.764  Hydrophilic surface: 189.803
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01735072
IBS-ZINC00348491