ANALYTICONDISCOVERY-ZINC04221926

MMsINC code: MMs00030319

• Type: Neutral
• Formula: C₂₈H₃₇N₅O₆S
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2ccncc2)CC1C(=O)NC(CC1CCCCC1)C(=O)N)c1ccc(OC)cc1
• InChI: InChI=1/C28H37N5O6S/c1-39-22-7-9-23(10-8-22)40(37,38)33-16-13-21(31-27(35)20-11-14-30-15-12-20)18-25(33)28(36)32-24(26(29)34)17-19-5-3-2-4-6-19/h7-12,14-15,19,21,24-25H,2-6,13,16-18H2,1H3,(H2,29,34)(H,31,35)(H,32,36)/t21-,24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=128.352 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 571.699 g/mol
• logS: -6.0377
• SlogP: 1.9824
• Reactive groups: 0

Topological Properties

• Globularity: 0.219751
• Sterimol/B1: 2.53316
• Sterimol/B2: 5.6812
• Sterimol/B3: 5.78915
• Sterimol/B4: 13.3501
• Sterimol/L: 17.5729

Surface and Volume Properties

• Accessible surface: 830.65
• Positive charged surface: 596.067
• Negative charged surface: 234.583
• Volume: 521.75
• Hydrophobic surface: 643.958
• Hydrophilic surface: 186.692

Pharmacophoric Properties

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