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COMGENEX-ZINC06838686

 MMsINC code: MMs01216650
Type: Neutral
Formula: C24H30N4OS
SMILES:   s1nc(nc1N(C(CC)C)CCC(=O)Nc1ccc(cc1)C)Cc1ccc(cc1)C
InChI:   InChI=1/C24H30N4OS/c1-5-19(4)28(15-14-23(29)25-21-12-8-18(3)9-13-21)24-26-22(27-30-24)16-20-10-6-17(2)7-11-20/h6-13,19H,5,14-16H2,1-4H3,(H,25,29)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=107.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.597 g/mol  logS: -6.56763  SlogP: 5.37941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123597  Sterimol/B1: 2.44012  Sterimol/B2: 4.39242  Sterimol/B3: 7.00994
  Sterimol/B4: 10.8114  Sterimol/L: 17.1883 
 
 Surface and Volume Properties
  Accessible surface: 742.693  Positive charged surface: 496.681  Negative charged surface: 246.012  Volume: 427.25
  Hydrophobic surface: 634.416  Hydrophilic surface: 108.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.