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ENAMINE-ZINC02638799

 MMsINC code: MMs01267529
Type: Neutral
Formula: C20H18N4O2S
SMILES:   s1c2cc(NC(=O)C3=NN(C(C)C)C(=O)c4c3cccc4)ccc2nc1C
InChI:   InChI=1/C20H18N4O2S/c1-11(2)24-20(26)15-7-5-4-6-14(15)18(23-24)19(25)22-13-8-9-16-17(10-13)27-12(3)21-16/h4-11H,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=112.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.456 g/mol  logS: -5.41371  SlogP: 3.81172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337696  Sterimol/B1: 3.52955  Sterimol/B2: 3.70802  Sterimol/B3: 5.9335
  Sterimol/B4: 5.98951  Sterimol/L: 17.3163 
 
 Surface and Volume Properties
  Accessible surface: 630.569  Positive charged surface: 358.633  Negative charged surface: 271.936  Volume: 345.625
  Hydrophobic surface: 501.076  Hydrophilic surface: 129.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.