CHEMDIV-ZINC04919818

MMsINC code: MMs00967297

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₃S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NCCc1cc(ccc1)C)c1cccnc1
• InChI: InChI=1/C20H25N3O3S/c1-16-5-2-6-17(13-16)9-11-22-20(24)18-7-4-12-23(15-18)27(25,26)19-8-3-10-21-14-19/h2-3,5-6,8,10,13-14,18H,4,7,9,11-12,15H2,1H3,(H,22,24)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=41.5211 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.504 g/mol
• logS: -2.82502
• SlogP: 2.14959
• Reactive groups: 0

Topological Properties

• Globularity: 0.0490151
• Sterimol/B1: 2.79996
• Sterimol/B2: 3.62673
• Sterimol/B3: 5.6136
• Sterimol/B4: 7.19563
• Sterimol/L: 19.5352

Surface and Volume Properties

• Accessible surface: 670.6
• Positive charged surface: 438.688
• Negative charged surface: 231.912
• Volume: 369.375
• Hydrophobic surface: 563.782
• Hydrophilic surface: 106.818

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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