ANALYTICONDISCOVERY-ZINC04277880

MMsINC code: MMs00035419

• Type: Neutral
• Formula: C₂₄H₃₇N₅O₅S
• SMILES: S(=O)(=O)(N1CC(N(CC1)C(=O)NC(C)C)C(=O)NC(CC1CCCCC1)C(=O)N)c1ccccc1
• InChI: InChI=1/C24H37N5O5S/c1-17(2)26-24(32)29-14-13-28(35(33,34)19-11-7-4-8-12-19)16-21(29)23(31)27-20(22(25)30)15-18-9-5-3-6-10-18/h4,7-8,11-12,17-18,20-21H,3,5-6,9-10,13-16H2,1-2H3,(H2,25,30)(H,26,32)(H,27,31)/t20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=114.096 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 507.656 g/mol
• logS: -5.46367
• SlogP: 1.42
• Reactive groups: 0

Topological Properties

• Globularity: 0.108831
• Sterimol/B1: 2.02364
• Sterimol/B2: 3.24936
• Sterimol/B3: 6.99739
• Sterimol/B4: 10.3243
• Sterimol/L: 18.9027

Surface and Volume Properties

• Accessible surface: 786.266
• Positive charged surface: 534.348
• Negative charged surface: 251.917
• Volume: 473.125
• Hydrophobic surface: 570.5
• Hydrophilic surface: 215.766

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0