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ENAMINE-ZINC06610583

 MMsINC code: MMs01686440
Type: Tautomer
Formula: C21H26N4O3S
SMILES:   S(=O)(=O)(N(CC(=O)NC(C(C)C)c1[nH]c2c(n1)cccc2)c1ccccc1C)C
InChI:   InChI=1/C21H26N4O3S/c1-14(2)20(21-22-16-10-6-7-11-17(16)23-21)24-19(26)13-25(29(4,27)28)18-12-8-5-9-15(18)3/h5-12,14,20H,13H2,1-4H3,(H,22,23)(H,24,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.53 g/mol  logS: -4.38165  SlogP: 3.24632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959998  Sterimol/B1: 2.4986  Sterimol/B2: 4.59547  Sterimol/B3: 5.7107
  Sterimol/B4: 6.41628  Sterimol/L: 17.4406 
 
 Surface and Volume Properties
  Accessible surface: 662.391  Positive charged surface: 394.997  Negative charged surface: 267.394  Volume: 389.375
  Hydrophobic surface: 518.984  Hydrophilic surface: 143.407
 
 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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Parent related molecule:


MMs01686439
ENAMINE-ZINC06610583