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ENAMINE-ZINC03522732

 MMsINC code: MMs01489861
Type: Neutral
Formula: C21H21N3O6S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)C(OC(=O)c2ccccc2NCc2occc2)C)cc1
InChI:   InChI=1/C21H21N3O6S/c1-14(20(25)24-15-8-10-17(11-9-15)31(22,27)28)30-21(26)18-6-2-3-7-19(18)23-13-16-5-4-12-29-16/h2-12,14,23H,13H2,1H3,(H,24,25)(H2,22,27,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.48 g/mol  logS: -5.63279  SlogP: 2.9895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062421  Sterimol/B1: 1.99649  Sterimol/B2: 5.64807  Sterimol/B3: 6.68948
  Sterimol/B4: 7.10755  Sterimol/L: 19.7921 
 
 Surface and Volume Properties
  Accessible surface: 729.964  Positive charged surface: 388.106  Negative charged surface: 341.858  Volume: 389.375
  Hydrophobic surface: 496.672  Hydrophilic surface: 233.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01489862
ENAMINE-ZINC03522732