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COMGENEX-ZINC04459599

 MMsINC code: MMs01140500
Type: Neutral
Formula: C21H22N4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)c1ccccc1OC)C(C)C)-c1ccccc1
InChI:   InChI=1/C21H22N4O3S/c1-13(2)17(22-18(26)15-11-7-8-12-16(15)28-3)19(27)23-21-25-24-20(29-21)14-9-5-4-6-10-14/h4-13,17H,1-3H3,(H,22,26)(H,23,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -6.93244  SlogP: 3.6068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581245  Sterimol/B1: 2.14359  Sterimol/B2: 3.46202  Sterimol/B3: 6.69018
  Sterimol/B4: 7.06917  Sterimol/L: 21.032 
 
 Surface and Volume Properties
  Accessible surface: 698.63  Positive charged surface: 411.561  Negative charged surface: 287.069  Volume: 379.875
  Hydrophobic surface: 554.205  Hydrophilic surface: 144.425
 
 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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Ions/Tautomers related molecules: no related molecules available.