ENAMINE-ZINC03353879

MMsINC code: MMs01391333

• Type: Neutral
• Formula: C₂₄H₂₉N₄O₃S₂+
• SMILES: s1c2CC(CCc2c2c1N=C(NC2=O)C[NH+]1CCN(S(=O)(=O)\C=C\c2ccccc2)CC1)C
• InChI: InChI=1/C24H28N4O3S2/c1-17-7-8-19-20(15-17)32-24-22(19)23(29)25-21(26-24)16-27-10-12-28(13-11-27)33(30,31)14-9-18-5-3-2-4-6-18/h2-6,9,14,17H,7-8,10-13,15-16H2,1H3,(H,25,26,29)/p+1/b14-9+/t17-/m0/s1

Potential Energy
Epot(MMFF94)=67.595 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.653 g/mol
• logS: -5.70734
• SlogP: 1.84744
• Reactive groups: 0

Topological Properties

• Globularity: 0.0555421
• Sterimol/B1: 3.39154
• Sterimol/B2: 5.12929
• Sterimol/B3: 5.43568
• Sterimol/B4: 6.08644
• Sterimol/L: 20.9788

Surface and Volume Properties

• Accessible surface: 759.762
• Positive charged surface: 493.062
• Negative charged surface: 266.7
• Volume: 447.25
• Hydrophobic surface: 582.624
• Hydrophilic surface: 177.138

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0