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CHEMBRIDGE-ZINC01156524

 MMsINC code: MMs00674412
Type: Neutral
Formula: C18H18N2O4S
SMILES:   S=C(Nc1cc(ccc1C)C(O)=O)NC(=O)c1cc(OCC)ccc1
InChI:   InChI=1/C18H18N2O4S/c1-3-24-14-6-4-5-12(9-14)16(21)20-18(25)19-15-10-13(17(22)23)8-7-11(15)2/h4-10H,3H2,1-2H3,(H,22,23)(H2,19,20,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.418 g/mol  logS: -5.32582  SlogP: 3.21872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020963  Sterimol/B1: 2.63462  Sterimol/B2: 3.79375  Sterimol/B3: 3.97159
  Sterimol/B4: 6.2536  Sterimol/L: 19.3999 
 
 Surface and Volume Properties
  Accessible surface: 619.737  Positive charged surface: 357.349  Negative charged surface: 262.388  Volume: 326.875
  Hydrophobic surface: 397.088  Hydrophilic surface: 222.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00674413
CHEMBRIDGE-ZINC01156524