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PUBCHEM-ZINC02583077

 MMsINC code: MMs02904373
Type: Neutral
Formula: C21H21NO4S
SMILES:   S1CN(C(OCC2c3c(-c4c2cccc4)cccc3)=O)C(C(O)=O)C1(C)C
InChI:   InChI=1/C21H21NO4S/c1-21(2)18(19(23)24)22(12-27-21)20(25)26-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-18H,11-12H2,1-2H3,(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.468 g/mol  logS: -5.48313  SlogP: 4.1736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402595  Sterimol/B1: 2.50951  Sterimol/B2: 4.36532  Sterimol/B3: 4.67303
  Sterimol/B4: 6.99602  Sterimol/L: 16.936 
 
 Surface and Volume Properties
  Accessible surface: 614.429  Positive charged surface: 339.371  Negative charged surface: 265.776  Volume: 354.25
  Hydrophobic surface: 443.007  Hydrophilic surface: 171.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02904374
PUBCHEM-ZINC02583077