ANALYTICONDISCOVERY-ZINC05414702

MMsINC code: MMs00037008

• Type: Neutral
• Formula: C₂₄H₂₇N₅O₆S
• SMILES: S(=O)(=O)(CC(=O)N1CC(N(CC1)C(=O)c1cccnc1)C(=O)NC1CCCNC1=O)c1ccccc1
• InChI: InChI=1/C24H27N5O6S/c30-21(16-36(34,35)18-7-2-1-3-8-18)28-12-13-29(24(33)17-6-4-10-25-14-17)20(15-28)23(32)27-19-9-5-11-26-22(19)31/h1-4,6-8,10,14,19-20H,5,9,11-13,15-16H2,(H,26,31)(H,27,32)/t19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=156.265 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.575 g/mol
• logS: -3.21485
• SlogP: -0.3967
• Reactive groups: 0

Topological Properties

• Globularity: 0.0652728
• Sterimol/B1: 3.48028
• Sterimol/B2: 4.89654
• Sterimol/B3: 5.43125
• Sterimol/B4: 8.601
• Sterimol/L: 20.2077

Surface and Volume Properties

• Accessible surface: 770.363
• Positive charged surface: 501.953
• Negative charged surface: 268.411
• Volume: 448.625
• Hydrophobic surface: 571.493
• Hydrophilic surface: 198.87

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0