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PUBCHEM-ZINC00570114

 MMsINC code: MMs02706281
Type: Neutral
Formula: C18H18N2O3S
SMILES:   S=C(Nc1ccc(cc1)C(O)=O)NC(=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C18H18N2O3S/c1-11(2)12-3-5-13(6-4-12)16(21)20-18(24)19-15-9-7-14(8-10-15)17(22)23/h3-11H,1-2H3,(H,22,23)(H2,19,20,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -6.29212  SlogP: 3.635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237789  Sterimol/B1: 2.11224  Sterimol/B2: 3.87097  Sterimol/B3: 4.33079
  Sterimol/B4: 4.86452  Sterimol/L: 20.0255 
 
 Surface and Volume Properties
  Accessible surface: 601.026  Positive charged surface: 341.013  Negative charged surface: 260.014  Volume: 319
  Hydrophobic surface: 352.368  Hydrophilic surface: 248.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02706282
PUBCHEM-ZINC00570114