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KEYORGANICS-ZINC04104992

 MMsINC code: MMs02122733
Type: Neutral
Formula: C17H19NO3S
SMILES:   s1cc(C)c(NC(=O)c2ccc(cc2)C(C)(C)C)c1C(O)=O
InChI:   InChI=1/C17H19NO3S/c1-10-9-22-14(16(20)21)13(10)18-15(19)11-5-7-12(8-6-11)17(2,3)4/h5-9H,1-4H3,(H,18,19)(H,20,21)

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Potential Energy
Epot(MMFF94)=89.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.409 g/mol  logS: -5.31099  SlogP: 4.30452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590445  Sterimol/B1: 2.05669  Sterimol/B2: 2.86418  Sterimol/B3: 4.11096
  Sterimol/B4: 8.05713  Sterimol/L: 15.7475 
 
 Surface and Volume Properties
  Accessible surface: 544.64  Positive charged surface: 302.853  Negative charged surface: 241.788  Volume: 300.75
  Hydrophobic surface: 384.846  Hydrophilic surface: 159.794
 
 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


MMs02122734
KEYORGANICS-ZINC04104992