ANALYTICONDISCOVERY-ZINC04150043

MMsINC code: MMs00029311

• Type: Neutral
• Formula: C₂₇H₃₉N₃O₅S₂
• SMILES: s1c2c(nc1NS(=O)(=O)c1ccc(cc1)C)C(CC(=O)N(CC)CC)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C27H39N3O5S2/c1-6-30(7-2)23(33)14-19-24-20(15-21-26(19,4)13-12-22(32)27(21,5)16-31)36-25(28-24)29-37(34,35)18-10-8-17(3)9-11-18/h8-11,19,21-22,31-32H,6-7,12-16H2,1-5H3,(H,28,29)/t19-,21+,22-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=181.219 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 549.757 g/mol
• logS: -5.08751
• SlogP: 3.92629
• Reactive groups: 0

Topological Properties

• Globularity: 0.196499
• Sterimol/B1: 2.54759
• Sterimol/B2: 4.87901
• Sterimol/B3: 7.88549
• Sterimol/B4: 9.60029
• Sterimol/L: 16.3433

Surface and Volume Properties

• Accessible surface: 792.97
• Positive charged surface: 521.124
• Negative charged surface: 271.846
• Volume: 505.75
• Hydrophobic surface: 537.756
• Hydrophilic surface: 255.214

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1