CHEMDIV-ZINC02964626

MMsINC code: MMs00899048

• Type: Neutral
• Formula: C₂₄H₂₇N₅O₄S₂
• SMILES: S(CC(=O)NCCc1ccc(S(=O)(=O)N)cc1)C=1N2C(=NC(C(CC)C)C2=O)c2c(N=1)cccc2
• InChI: InChI=1/C24H27N5O4S2/c1-3-15(2)21-23(31)29-22(28-21)18-6-4-5-7-19(18)27-24(29)34-14-20(30)26-13-12-16-8-10-17(11-9-16)35(25,32)33/h4-11,15,21H,3,12-14H2,1-2H3,(H,26,30)(H2,25,32,33)/t15-,21-/m1/s1

Potential Energy
Epot(MMFF94)=59.3774 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.643 g/mol
• logS: -7.23874
• SlogP: 2.43067
• Reactive groups: 0

Topological Properties

• Globularity: 0.0202824
• Sterimol/B1: 2.55184
• Sterimol/B2: 2.83923
• Sterimol/B3: 4.68442
• Sterimol/B4: 10.3329
• Sterimol/L: 24.8083

Surface and Volume Properties

• Accessible surface: 816.014
• Positive charged surface: 487.743
• Negative charged surface: 328.27
• Volume: 458.25
• Hydrophobic surface: 520.937
• Hydrophilic surface: 295.077

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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