ANALYTICONDISCOVERY-ZINC04221857

MMsINC code: MMs00030247

• Type: Neutral
• Formula: C₂₇H₃₂N₄O₇S
• SMILES: S(C)c1cc(OC)c(cc1)C(=O)NC1CC(O)(CC(O)C1O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C27H32N4O7S/c1-38-22-10-15(39-2)7-8-17(22)25(35)30-20-11-27(37,12-21(32)23(20)33)26(36)31-19(24(28)34)9-14-13-29-18-6-4-3-5-16(14)18/h3-8,10,13,19-21,23,29,32-33,37H,9,11-12H2,1-2H3,(H2,28,34)(H,30,35)(H,31,36)/t19-,20+,21-,23-,27+/m1/s1

Potential Energy
Epot(MMFF94)=152.321 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 556.64 g/mol
• logS: -5.11795
• SlogP: 0.45627
• Reactive groups: 0

Topological Properties

• Globularity: 0.121544
• Sterimol/B1: 2.42993
• Sterimol/B2: 6.77419
• Sterimol/B3: 7.52702
• Sterimol/B4: 7.98734
• Sterimol/L: 18.8675

Surface and Volume Properties

• Accessible surface: 859.891
• Positive charged surface: 551.931
• Negative charged surface: 303.94
• Volume: 501.5
• Hydrophobic surface: 537.185
• Hydrophilic surface: 322.706

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0