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IBS-ZINC02439978

 MMsINC code: MMs01865068
Type: Neutral
Formula: C22H26N4OS
SMILES:   s1c2CCCCCc2c2c1N=C(N(Cc1ccccc1)C2=O)N1CCNCC1
InChI:   InChI=1/C22H26N4OS/c27-21-19-17-9-5-2-6-10-18(17)28-20(19)24-22(25-13-11-23-12-14-25)26(21)15-16-7-3-1-4-8-16/h1,3-4,7-8,23H,2,5-6,9-15H2

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Potential Energy
Epot(MMFF94)=113.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -5.07341  SlogP: 3.83204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907374  Sterimol/B1: 2.4788  Sterimol/B2: 2.64574  Sterimol/B3: 4.94401
  Sterimol/B4: 9.0291  Sterimol/L: 15.4408 
 
 Surface and Volume Properties
  Accessible surface: 623.193  Positive charged surface: 438.277  Negative charged surface: 184.916  Volume: 377.25
  Hydrophobic surface: 551.97  Hydrophilic surface: 71.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01865069
IBS-ZINC02439978