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ENAMINE-ZINC06049647

 MMsINC code: MMs01651263
Type: Neutral
Formula: C21H22N4OS
SMILES:   S(Cc1ccc(cc1)C#N)c1nnc(n1CC(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C21H22N4OS/c1-15(2)13-25-20(18-8-10-19(26-3)11-9-18)23-24-21(25)27-14-17-6-4-16(12-22)5-7-17/h4-11,15H,13-14H2,1-3H3

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Potential Energy
Epot(MMFF94)=94.2993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.5 g/mol  logS: -7.08615  SlogP: 5.30648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361897  Sterimol/B1: 2.57927  Sterimol/B2: 3.33892  Sterimol/B3: 4.57132
  Sterimol/B4: 7.07707  Sterimol/L: 21.9398 
 
 Surface and Volume Properties
  Accessible surface: 658.416  Positive charged surface: 402.376  Negative charged surface: 256.04  Volume: 369.75
  Hydrophobic surface: 477.016  Hydrophilic surface: 181.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.