ANALYTICONDISCOVERY-ZINC04260558

MMsINC code: MMs00034622

• Type: Neutral
• Formula: C₂₆H₃₅N₃O₃S
• SMILES: s1c2c(nc1-c1cccnc1)C(CC(=O)N1CCCCC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C26H35N3O3S/c1-25-9-8-21(31)26(2,16-30)20(25)14-19-23(28-24(33-19)17-7-6-10-27-15-17)18(25)13-22(32)29-11-4-3-5-12-29/h6-7,10,15,18,20-21,30-31H,3-5,8-9,11-14,16H2,1-2H3/t18-,20+,21-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=200.57 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.65 g/mol
• logS: -3.87726
• SlogP: 4.02317
• Reactive groups: 0

Topological Properties

• Globularity: 0.0856076
• Sterimol/B1: 2.73181
• Sterimol/B2: 4.83869
• Sterimol/B3: 5.05929
• Sterimol/B4: 8.06968
• Sterimol/L: 15.9872

Surface and Volume Properties

• Accessible surface: 681.067
• Positive charged surface: 497.765
• Negative charged surface: 183.302
• Volume: 445.875
• Hydrophobic surface: 533.465
• Hydrophilic surface: 147.602

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 0