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COMGENEX-ZINC05074790

 MMsINC code: MMs01173441
Type: Neutral
Formula: C22H28N4OS
SMILES:   S(CC(=O)N1Cc2c(nc(nc2N2CCC(CC2)C)C)CC1)c1ccccc1
InChI:   InChI=1/C22H28N4OS/c1-16-8-11-25(12-9-16)22-19-14-26(13-10-20(19)23-17(2)24-22)21(27)15-28-18-6-4-3-5-7-18/h3-7,16H,8-15H2,1-2H3

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Potential Energy
Epot(MMFF94)=94.1674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.559 g/mol  logS: -4.98074  SlogP: 3.96469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464188  Sterimol/B1: 2.37603  Sterimol/B2: 2.57207  Sterimol/B3: 4.78956
  Sterimol/B4: 10.0444  Sterimol/L: 19.3698 
 
 Surface and Volume Properties
  Accessible surface: 690.35  Positive charged surface: 470.348  Negative charged surface: 220.002  Volume: 392.125
  Hydrophobic surface: 568.376  Hydrophilic surface: 121.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.