ANALYTICONDISCOVERY-ZINC04277935

MMsINC code: MMs00035465

• Type: Neutral
• Formula: C₂₃H₂₅N₅O₄S
• SMILES: s1cccc1C(=O)N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)C
• InChI: InChI=1/C23H25N5O4S/c1-14(29)27-8-9-28(23(32)20-7-4-10-33-20)19(13-27)22(31)26-18(21(24)30)11-15-12-25-17-6-3-2-5-16(15)17/h2-7,10,12,18-19,25H,8-9,11,13H2,1H3,(H2,24,30)(H,26,31)/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=166.901 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.55 g/mol
• logS: -4.02487
• SlogP: 1.11507
• Reactive groups: 0

Topological Properties

• Globularity: 0.0837499
• Sterimol/B1: 2.487
• Sterimol/B2: 3.77005
• Sterimol/B3: 4.51268
• Sterimol/B4: 11.2863
• Sterimol/L: 17.3416

Surface and Volume Properties

• Accessible surface: 713.533
• Positive charged surface: 424.86
• Negative charged surface: 284.801
• Volume: 424
• Hydrophobic surface: 519.594
• Hydrophilic surface: 193.939

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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