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ENAMINE-ZINC03541575

 MMsINC code: MMs01498643
Type: Tautomer
Formula: C20H22N4O3S
SMILES:   s1c2CCCc2c2c1N=C(NC2=O)CN(CC(=O)Nc1ccc(OC)cc1)C
InChI:   InChI=1/C20H22N4O3S/c1-24(11-17(25)21-12-6-8-13(27-2)9-7-12)10-16-22-19(26)18-14-4-3-5-15(14)28-20(18)23-16/h6-9H,3-5,10-11H2,1-2H3,(H,21,25)(H,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -4.67475  SlogP: 2.58924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227202  Sterimol/B1: 2.12035  Sterimol/B2: 3.58281  Sterimol/B3: 4.41582
  Sterimol/B4: 6.61848  Sterimol/L: 20.047 
 
 Surface and Volume Properties
  Accessible surface: 676.236  Positive charged surface: 481.704  Negative charged surface: 194.532  Volume: 366.625
  Hydrophobic surface: 548.209  Hydrophilic surface: 128.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01498642
ENAMINE-ZINC03541575