ANALYTICONDISCOVERY-ZINC04200758

MMsINC code: MMs00029518

• Type: Neutral
• Formula: C₂₅H₂₈N₄O₆S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)C(=O)C)c1ccccc1
• InChI: InChI=1/C25H28N4O6S/c1-17(30)28-12-13-29(36(33,34)19-8-4-3-5-9-19)23(16-28)24(31)27-22(25(32)35-2)14-18-15-26-21-11-7-6-10-20(18)21/h3-11,15,22-23,26H,12-14,16H2,1-2H3,(H,27,31)/t22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=151.321 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.587 g/mol
• logS: -4.22123
• SlogP: 1.28977
• Reactive groups: 0

Topological Properties

• Globularity: 0.089314
• Sterimol/B1: 2.3717
• Sterimol/B2: 3.76599
• Sterimol/B3: 4.80282
• Sterimol/B4: 13.1295
• Sterimol/L: 17.9589

Surface and Volume Properties

• Accessible surface: 765.223
• Positive charged surface: 490.384
• Negative charged surface: 270.475
• Volume: 460.125
• Hydrophobic surface: 622.442
• Hydrophilic surface: 142.781

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 1
• Oprea's lead like rule: 0