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ENAMINE-ZINC04980061

 MMsINC code: MMs01571931
Type: Ionized
Formula: C18H17N2O5S-
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(OC)cc1
InChI:   InChI=1/C18H18N2O5S/c1-25-13-6-8-14(9-7-13)26(23,24)20-17(18(21)22)10-12-11-19-16-5-3-2-4-15(12)16/h2-9,11,17,19-20H,10H2,1H3,(H,21,22)/p-1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.409 g/mol  logS: -3.6488  SlogP: 0.81597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234357  Sterimol/B1: 3.89655  Sterimol/B2: 4.496  Sterimol/B3: 4.92354
  Sterimol/B4: 6.45625  Sterimol/L: 14.1476 
 
 Surface and Volume Properties
  Accessible surface: 525.622  Positive charged surface: 293.844  Negative charged surface: 228.913  Volume: 329.375
  Hydrophobic surface: 337.954  Hydrophilic surface: 187.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01571930
ENAMINE-ZINC04980061