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ENAMINE-ZINC03572021

 MMsINC code: MMs01514283
Type: Tautomer
Formula: C24H30N4O3S2
SMILES:   s1c2CCCc2c2c1N=C(NC2=O)CN1CCN(S(=O)(=O)c2c(C)c(cc(C)c2C)C)CC
1
InChI:   InChI=1/C24H30N4O3S2/c1-14-12-15(2)17(4)22(16(14)3)33(30,31)28-10-8-27(9-11-28)13-20-25-23(29)21-18-6-5-7-19(18)32-24(21)26-20/h12H,5-11,13H2,1-4H3,(H,25,26,29)

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Potential Energy
Epot(MMFF94)=176.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.661 g/mol  logS: -5.75346  SlogP: 3.25032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097482  Sterimol/B1: 3.10171  Sterimol/B2: 4.32753  Sterimol/B3: 6.15332
  Sterimol/B4: 6.46602  Sterimol/L: 20.0755 
 
 Surface and Volume Properties
  Accessible surface: 718.164  Positive charged surface: 470.515  Negative charged surface: 247.649  Volume: 442.375
  Hydrophobic surface: 596.157  Hydrophilic surface: 122.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Parent related molecule:


MMs01514282
ENAMINE-ZINC03572021