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PUBCHEM-ZINC06201311

 MMsINC code: MMs03608808
Type: Ionized
Formula: C21H20NO3S-
SMILES:   s1cc(nc1CC(=O)[O-])-c1cc(ccc1OCc1ccccc1)C(C)C
InChI:   InChI=1/C21H21NO3S/c1-14(2)16-8-9-19(25-12-15-6-4-3-5-7-15)17(10-16)18-13-26-20(22-18)11-21(23)24/h3-10,13-14H,11-12H2,1-2H3,(H,23,24)/p-1

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Potential Energy
Epot(MMFF94)=72.5445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -6.09547  SlogP: 4.07127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867691  Sterimol/B1: 2.33374  Sterimol/B2: 4.90064  Sterimol/B3: 5.69367
  Sterimol/B4: 6.36153  Sterimol/L: 16.3356 
 
 Surface and Volume Properties
  Accessible surface: 612.72  Positive charged surface: 335.778  Negative charged surface: 276.943  Volume: 354.125
  Hydrophobic surface: 488.207  Hydrophilic surface: 124.513
 
 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:


MMs03608807
PUBCHEM-ZINC06201311