ANALYTICONDISCOVERY-ZINC03840448

MMsINC code: MMs00027248

• Type: Neutral
• Formula: C₂₆H₂₆N₄O₃S
• SMILES: S(C)c1ccc(cc1)-c1cc2c(NC(=O)C3N(CCC(NC(=O)c4n(ccc4)C)C3)C2=O)cc1
• InChI: InChI=1/C26H26N4O3S/c1-29-12-3-4-22(29)24(31)27-18-11-13-30-23(15-18)25(32)28-21-10-7-17(14-20(21)26(30)33)16-5-8-19(34-2)9-6-16/h3-10,12,14,18,23H,11,13,15H2,1-2H3,(H,27,31)(H,28,32)/t18-,23-/m0/s1

Potential Energy
Epot(MMFF94)=116.687 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.585 g/mol
• logS: -6.20673
• SlogP: 4.1285
• Reactive groups: 0

Topological Properties

• Globularity: 0.0402398
• Sterimol/B1: 2.8036
• Sterimol/B2: 5.06356
• Sterimol/B3: 5.62024
• Sterimol/B4: 5.68658
• Sterimol/L: 23.2048

Surface and Volume Properties

• Accessible surface: 756.986
• Positive charged surface: 431.411
• Negative charged surface: 311.97
• Volume: 442.625
• Hydrophobic surface: 571.146
• Hydrophilic surface: 185.84

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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: 0
• Oprea's lead like rule: 0