ANALYTICONDISCOVERY-ZINC04150040

MMsINC code: MMs00029308

• Type: Neutral
• Formula: C₃₀H₃₇N₃O₅S₂
• SMILES: s1c2c(nc1NS(=O)(=O)c1ccc(cc1)C)C(CC(=O)NCc1ccccc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C30H37N3O5S2/c1-19-9-11-21(12-10-19)40(37,38)33-28-32-27-22(15-26(36)31-17-20-7-5-4-6-8-20)29(2)14-13-25(35)30(3,18-34)24(29)16-23(27)39-28/h4-12,22,24-25,34-35H,13-18H2,1-3H3,(H,31,36)(H,32,33)/t22-,24+,25-,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=191.556 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 583.774 g/mol
• logS: -6.30698
• SlogP: 4.64069
• Reactive groups: 0

Topological Properties

• Globularity: 0.148588
• Sterimol/B1: 2.22752
• Sterimol/B2: 2.53456
• Sterimol/B3: 7.80943
• Sterimol/B4: 13.3069
• Sterimol/L: 18.0368

Surface and Volume Properties

• Accessible surface: 850.233
• Positive charged surface: 533.872
• Negative charged surface: 316.361
• Volume: 527.75
• Hydrophobic surface: 612.682
• Hydrophilic surface: 237.551

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0