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PUBCHEM-ZINC05592645

 MMsINC code: MMs03316812
Type: Ionized
Formula: C17H20NO3S-
SMILES:   s1c(C(=O)[O-])c(nc1COc1ccc(cc1)C(CC)(C)C)C
InChI:   InChI=1/C17H21NO3S/c1-5-17(3,4)12-6-8-13(9-7-12)21-10-14-18-11(2)15(22-14)16(19)20/h6-9H,5,10H2,1-4H3,(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=62.7519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.417 g/mol  logS: -5.13557  SlogP: 3.34802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052776  Sterimol/B1: 2.46508  Sterimol/B2: 3.82265  Sterimol/B3: 4.03658
  Sterimol/B4: 5.01498  Sterimol/L: 18.4213 
 
 Surface and Volume Properties
  Accessible surface: 581.144  Positive charged surface: 338.147  Negative charged surface: 242.997  Volume: 310.125
  Hydrophobic surface: 431.468  Hydrophilic surface: 149.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03316811
PUBCHEM-ZINC05592645