ANALYTICONDISCOVERY-ZINC04277971

MMsINC code: MMs00035485

• Type: Neutral
• Formula: C₂₀H₂₇N₅O₆S
• SMILES: S(=O)(=O)(N1CC(N(CC1)C(=O)COC)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C
• InChI: InChI=1/C20H27N5O6S/c1-31-12-18(26)25-8-7-24(32(2,29)30)11-17(25)20(28)23-16(19(21)27)9-13-10-22-15-6-4-3-5-14(13)15/h3-6,10,16-17,22H,7-9,11-12H2,1-2H3,(H2,21,27)(H,23,28)/t16-,17-/m1/s1

Potential Energy
Epot(MMFF94)=127.805 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 465.531 g/mol
• logS: -2.40304
• SlogP: -1.20073
• Reactive groups: 0

Topological Properties

• Globularity: 0.129332
• Sterimol/B1: 2.41106
• Sterimol/B2: 3.71852
• Sterimol/B3: 4.78594
• Sterimol/B4: 12.0685
• Sterimol/L: 15.2864

Surface and Volume Properties

• Accessible surface: 705.425
• Positive charged surface: 475.885
• Negative charged surface: 225.294
• Volume: 412.625
• Hydrophobic surface: 491.371
• Hydrophilic surface: 214.054

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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