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CHEMDIV-ZINC00952696

 MMsINC code: MMs00860169
Type: Neutral
Formula: C18H18N2O4S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C18H18N2O4S/c1-12-6-8-14(9-7-12)25(23,24)20-17(18(21)22)10-13-11-19-16-5-3-2-4-15(13)16/h2-9,11,17,19-20H,10H2,1H3,(H,21,22)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.418 g/mol  logS: -3.81189  SlogP: 2.45049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969372  Sterimol/B1: 3.30602  Sterimol/B2: 4.02541  Sterimol/B3: 4.17062
  Sterimol/B4: 4.96513  Sterimol/L: 15.8856 
 
 Surface and Volume Properties
  Accessible surface: 568.24  Positive charged surface: 318.06  Negative charged surface: 247.6  Volume: 321.875
  Hydrophobic surface: 399.676  Hydrophilic surface: 168.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00860170
CHEMDIV-ZINC00952696