CHEMDIV-ZINC05067719

MMsINC code: MMs00986677

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₃S
• SMILES: S(=O)(=O)(N(CC(=O)NC1CCCC(C)C1C)C)c1c2ncccc2ccc1
• InChI: InChI=1/C20H27N3O3S/c1-14-7-4-10-17(15(14)2)22-19(24)13-23(3)27(25,26)18-11-5-8-16-9-6-12-21-20(16)18/h5-6,8-9,11-12,14-15,17H,4,7,10,13H2,1-3H3,(H,22,24)/t14-,15-,17+/m1/s1

Potential Energy
Epot(MMFF94)=75.6879 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.52 g/mol
• logS: -4.24768
• SlogP: 2.7962
• Reactive groups: 0

Topological Properties

• Globularity: 0.0681276
• Sterimol/B1: 2.79084
• Sterimol/B2: 3.69502
• Sterimol/B3: 5.5777
• Sterimol/B4: 6.17403
• Sterimol/L: 18.4022

Surface and Volume Properties

• Accessible surface: 632.66
• Positive charged surface: 424.97
• Negative charged surface: 202.794
• Volume: 370
• Hydrophobic surface: 509.773
• Hydrophilic surface: 122.887

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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