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ASINEX-ZINC04905683

 MMsINC code: MMs00401078
Type: Neutral
Formula: C20H24N4O3S
SMILES:   s1cc(nc1NC(=O)C(NC(OCC(C)C)=O)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C20H24N4O3S/c1-12(2)10-27-20(26)23-17(18(25)24-19-22-13(3)11-28-19)8-14-9-21-16-7-5-4-6-15(14)16/h4-7,9,11-12,17,21H,8,10H2,1-3H3,(H,23,26)(H,22,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.503 g/mol  logS: -4.47114  SlogP: 3.86479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539503  Sterimol/B1: 3.05239  Sterimol/B2: 4.49652  Sterimol/B3: 5.25437
  Sterimol/B4: 8.13545  Sterimol/L: 18.6493 
 
 Surface and Volume Properties
  Accessible surface: 687.707  Positive charged surface: 428.222  Negative charged surface: 256.412  Volume: 376.375
  Hydrophobic surface: 516.088  Hydrophilic surface: 171.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.