ANALYTICONDISCOVERY-ZINC04151566

MMsINC code: MMs00029387

• Type: Neutral
• Formula: C₂₈H₃₃N₇O₆S
• SMILES: S(=O)(=O)(NC1CC(N(CC1)C(=O)c1n(ccc1)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)c1ncn(c1)C
• InChI: InChI=1/C28H33N7O6S/c1-33-16-25(30-17-33)42(39,40)32-19-10-12-35(27(37)23-9-6-11-34(23)2)24(14-19)26(36)31-22(28(38)41-3)13-18-15-29-21-8-5-4-7-20(18)21/h4-9,11,15-17,19,22,24,29,32H,10,12-14H2,1-3H3,(H,31,36)/t19-,22+,24-/m0/s1

Potential Energy
Epot(MMFF94)=256.299 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 595.681 g/mol
• logS: -3.60937
• SlogP: 1.81047
• Reactive groups: 0

Topological Properties

• Globularity: 0.275241
• Sterimol/B1: 2.47473
• Sterimol/B2: 5.35957
• Sterimol/B3: 5.60794
• Sterimol/B4: 10.476
• Sterimol/L: 16.973

Surface and Volume Properties

• Accessible surface: 800.391
• Positive charged surface: 547.791
• Negative charged surface: 249.781
• Volume: 524.375
• Hydrophobic surface: 607.337
• Hydrophilic surface: 193.054

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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