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ASINEX-ZINC00917621

 MMsINC code: MMs00219399
Type: Neutral
Formula: C21H22N4O3S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)CC(C)c2ccccc2)cc1
InChI:   InChI=1/C21H22N4O3S/c1-15(17-6-4-3-5-7-17)14-20(26)24-18-8-10-19(11-9-18)29(27,28)25-21-22-13-12-16(2)23-21/h3-13,15H,14H2,1-2H3,(H,24,26)(H,22,23,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -5.29331  SlogP: 3.71812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684797  Sterimol/B1: 2.32086  Sterimol/B2: 2.50261  Sterimol/B3: 5.33395
  Sterimol/B4: 8.87509  Sterimol/L: 19.1643 
 
 Surface and Volume Properties
  Accessible surface: 689.84  Positive charged surface: 413.887  Negative charged surface: 275.953  Volume: 379.625
  Hydrophobic surface: 528.173  Hydrophilic surface: 161.667
 
 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.