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ENAMINE-ZINC03572021

 MMsINC code: MMs01514282
Type: Neutral
Formula: C24H31N4O3S2+
SMILES:   s1c2CCCc2c2c1N=C(NC2=O)C[NH+]1CCN(S(=O)(=O)c2c(C)c(cc(C)c2C)
C)CC1
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)/p+1

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Potential Energy
Epot(MMFF94)=96.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.669 g/mol  logS: -5.72907  SlogP: 1.83322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769373  Sterimol/B1: 2.02435  Sterimol/B2: 3.18862  Sterimol/B3: 5.58108
  Sterimol/B4: 8.51844  Sterimol/L: 19.7444 
 
 Surface and Volume Properties
  Accessible surface: 756.826  Positive charged surface: 509.389  Negative charged surface: 247.437  Volume: 455.25
  Hydrophobic surface: 617.046  Hydrophilic surface: 139.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01514283
ENAMINE-ZINC03572021