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ENAMINE-ZINC02657243

 MMsINC code: MMs01279807
Type: Neutral
Formula: C24H25N4O3S+
SMILES:   s1cc(c2c1N=C(NC2=O)C[NH+](CC(=O)Nc1ccccc1OC)CC)-c1ccccc1
InChI:   InChI=1/C24H24N4O3S/c1-3-28(14-21(29)25-18-11-7-8-12-19(18)31-2)13-20-26-23(30)22-17(15-32-24(22)27-20)16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,25,29)(H,26,27,30)/p+1

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Potential Energy
Epot(MMFF94)=83.6081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.555 g/mol  logS: -6.83036  SlogP: 2.7406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03349  Sterimol/B1: 2.24564  Sterimol/B2: 2.5707  Sterimol/B3: 5.45108
  Sterimol/B4: 7.62976  Sterimol/L: 22.29 
 
 Surface and Volume Properties
  Accessible surface: 760.545  Positive charged surface: 473.591  Negative charged surface: 286.954  Volume: 428.25
  Hydrophobic surface: 617.782  Hydrophilic surface: 142.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs01279808
ENAMINE-ZINC02657243