ANALYTICONDISCOVERY-ZINC04150045

MMsINC code: MMs00029313

• Type: Neutral
• Formula: C₂₇H₃₇N₃O₆S₂
• SMILES: s1c2c(nc1NS(=O)(=O)c1ccc(cc1)C)C(CC(=O)N1CCOCC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C27H37N3O6S2/c1-17-4-6-18(7-5-17)38(34,35)29-25-28-24-19(14-23(33)30-10-12-36-13-11-30)26(2)9-8-22(32)27(3,16-31)21(26)15-20(24)37-25/h4-7,19,21-22,31-32H,8-16H2,1-3H3,(H,28,29)/t19-,21+,22-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=205.995 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 563.74 g/mol
• logS: -4.72457
• SlogP: 2.91669
• Reactive groups: 0

Topological Properties

• Globularity: 0.182367
• Sterimol/B1: 2.26325
• Sterimol/B2: 2.28966
• Sterimol/B3: 7.75595
• Sterimol/B4: 11.9334
• Sterimol/L: 16.3784

Surface and Volume Properties

• Accessible surface: 784.672
• Positive charged surface: 544.135
• Negative charged surface: 240.537
• Volume: 500.375
• Hydrophobic surface: 556.508
• Hydrophilic surface: 228.164

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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: 0