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CHEMDIV-ZINC04574609

 MMsINC code: MMs00938246
Type: Neutral
Formula: C20H19N3O5S
SMILES:   S1C(N(CC(=O)N)c2ccc(cc2)C)C(=O)N(Cc2cc(ccc2)C(O)=O)C1=O
InChI:   InChI=1/C20H19N3O5S/c1-12-5-7-15(8-6-12)22(11-16(21)24)18-17(25)23(20(28)29-18)10-13-3-2-4-14(9-13)19(26)27/h2-9,18H,10-11H2,1H3,(H2,21,24)(H,26,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.454 g/mol  logS: -5.33337  SlogP: 2.47302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171877  Sterimol/B1: 3.37445  Sterimol/B2: 5.06179  Sterimol/B3: 6.315
  Sterimol/B4: 6.44656  Sterimol/L: 16.0755 
 
 Surface and Volume Properties
  Accessible surface: 622.766  Positive charged surface: 339.452  Negative charged surface: 283.314  Volume: 366.625
  Hydrophobic surface: 343.168  Hydrophilic surface: 279.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00938247
CHEMDIV-ZINC04574609