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ENAMINE-ZINC05674294

 MMsINC code: MMs01631691
Type: Tautomer
Formula: C20H22N4O3S
SMILES:   s1cccc1C(N1CCOCC1)CNC(=O)C1=NN(C)C(=O)c2c1cccc2
InChI:   InChI=1/C20H22N4O3S/c1-23-20(26)15-6-3-2-5-14(15)18(22-23)19(25)21-13-16(17-7-4-12-28-17)24-8-10-27-11-9-24/h2-7,12,16H,8-11,13H2,1H3,(H,21,25)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=170.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -4.02197  SlogP: 1.823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132951  Sterimol/B1: 2.31385  Sterimol/B2: 2.7531  Sterimol/B3: 6.7152
  Sterimol/B4: 8.26882  Sterimol/L: 16.7248 
 
 Surface and Volume Properties
  Accessible surface: 623.458  Positive charged surface: 409.514  Negative charged surface: 213.944  Volume: 362.25
  Hydrophobic surface: 529.133  Hydrophilic surface: 94.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs01631690
ENAMINE-ZINC05674294