ANALYTICONDISCOVERY-ZINC03841008

MMsINC code: MMs00027833

• Type: Neutral
• Formula: C₂₉H₃₅N₃O₃S
• SMILES: s1c2c(nc1Nc1ccccc1)C(CC(=O)NCc1ccccc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C29H35N3O3S/c1-28-14-13-24(34)29(2,18-33)23(28)16-22-26(32-27(36-22)31-20-11-7-4-8-12-20)21(28)15-25(35)30-17-19-9-5-3-6-10-19/h3-12,21,23-24,33-34H,13-18H2,1-2H3,(H,30,35)(H,31,32)/t21-,23+,24-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=213.455 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 505.683 g/mol
• logS: -5.79154
• SlogP: 5.27507
• Reactive groups: 0

Topological Properties

• Globularity: 0.0751796
• Sterimol/B1: 2.67304
• Sterimol/B2: 5.00473
• Sterimol/B3: 5.3853
• Sterimol/B4: 11.4115
• Sterimol/L: 17.7687

Surface and Volume Properties

• Accessible surface: 782.107
• Positive charged surface: 508.406
• Negative charged surface: 273.701
• Volume: 481.25
• Hydrophobic surface: 607.735
• Hydrophilic surface: 174.372

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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