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PUBCHEM-ZINC00800020

 MMsINC code: MMs02738433
Type: Neutral
Formula: C18H20N2O4S
SMILES:   s1cccc1C(Nc1cc(ccc1)C(O)=O)C(=O)NCC1OCCC1
InChI:   InChI=1/C18H20N2O4S/c21-17(19-11-14-6-2-8-24-14)16(15-7-3-9-25-15)20-13-5-1-4-12(10-13)18(22)23/h1,3-5,7,9-10,14,16,20H,2,6,8,11H2,(H,19,21)(H,22,23)/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.434 g/mol  logS: -3.5929  SlogP: 2.9902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827212  Sterimol/B1: 2.45419  Sterimol/B2: 4.10844  Sterimol/B3: 6.06426
  Sterimol/B4: 6.12056  Sterimol/L: 18.6496 
 
 Surface and Volume Properties
  Accessible surface: 630.177  Positive charged surface: 380.948  Negative charged surface: 249.229  Volume: 333.875
  Hydrophobic surface: 479.35  Hydrophilic surface: 150.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02738434
PUBCHEM-ZINC00800020