ANALYTICONDISCOVERY-ZINC04260536

MMsINC code: MMs00034607

• Type: Neutral
• Formula: C₂₉H₃₅N₃O₃S
• SMILES: s1c2c(nc1-c1cccnc1)C(CC(=O)N(Cc1ccccc1)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C29H35N3O3S/c1-28-12-11-24(34)29(2,18-33)23(28)15-22-26(31-27(36-22)20-10-7-13-30-16-20)21(28)14-25(35)32(3)17-19-8-5-4-6-9-19/h4-10,13,16,21,23-24,33-34H,11-12,14-15,17-18H2,1-3H3/t21-,23+,24-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=235.431 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 505.683 g/mol
• logS: -4.89101
• SlogP: 4.93567
• Reactive groups: 0

Topological Properties

• Globularity: 0.122233
• Sterimol/B1: 2.98333
• Sterimol/B2: 5.2457
• Sterimol/B3: 6.06976
• Sterimol/B4: 10.522
• Sterimol/L: 16.7721

Surface and Volume Properties

• Accessible surface: 770.226
• Positive charged surface: 535.376
• Negative charged surface: 234.851
• Volume: 483.5
• Hydrophobic surface: 619.934
• Hydrophilic surface: 150.292

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: 1
• Oprea's lead like rule: 0