ANALYTICONDISCOVERY-ZINC04277946

MMsINC code: MMs00035469

• Type: Neutral
• Formula: C₁₉H₂₅N₅O₅S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)C)C
• InChI: InChI=1/C19H25N5O5S/c1-12(25)23-7-8-24(30(2,28)29)17(11-23)19(27)22-16(18(20)26)9-13-10-21-15-6-4-3-5-14(13)15/h3-6,10,16-17,21H,7-9,11H2,1-2H3,(H2,20,26)(H,22,27)/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=129.034 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 435.505 g/mol
• logS: -2.26776
• SlogP: -0.82723
• Reactive groups: 0

Topological Properties

• Globularity: 0.142323
• Sterimol/B1: 2.55933
• Sterimol/B2: 3.75445
• Sterimol/B3: 4.58571
• Sterimol/B4: 9.48859
• Sterimol/L: 14.4528

Surface and Volume Properties

• Accessible surface: 650.037
• Positive charged surface: 410.998
• Negative charged surface: 235.456
• Volume: 383.625
• Hydrophobic surface: 434.47
• Hydrophilic surface: 215.567

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 1