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ENAMINE-ZINC06590073

 MMsINC code: MMs01681189
Type: Tautomer
Formula: C19H23N3O5S
SMILES:   S=C1NC(=O)/C(=C(/NC(Cc2ccccc2)C(OC)=O)\C)/C(=O)N1CCOC
InChI:   InChI=1/C19H23N3O5S/c1-12(15-16(23)21-19(28)22(17(15)24)9-10-26-2)20-14(18(25)27-3)11-13-7-5-4-6-8-13/h4-8,14,20H,9-11H2,1-3H3,(H,21,23,28)/b15-12+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.475 g/mol  logS: -4.41052  SlogP: 0.52397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123773  Sterimol/B1: 2.53555  Sterimol/B2: 5.93096  Sterimol/B3: 6.06479
  Sterimol/B4: 6.73579  Sterimol/L: 15.0543 
 
 Surface and Volume Properties
  Accessible surface: 663.57  Positive charged surface: 452.699  Negative charged surface: 210.87  Volume: 372
  Hydrophobic surface: 501.165  Hydrophilic surface: 162.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01681188
ENAMINE-ZINC06590073