ASINEX-ZINC02998755

MMsINC code: MMs00283055

• Type: Neutral
• Formula: C₁₈H₂₀N₂O₃S
• SMILES: S(=O)(=O)(N1CCCC1C(=O)NC1CC1)c1cc2c(cc1)cccc2
• InChI: InChI=1/C18H20N2O3S/c21-18(19-15-8-9-15)17-6-3-11-20(17)24(22,23)16-10-7-13-4-1-2-5-14(13)12-16/h1-2,4-5,7,10,12,15,17H,3,6,8-9,11H2,(H,19,21)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=72.374 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.435 g/mol
• logS: -4.45365
• SlogP: 2.2715
• Reactive groups: 0

Topological Properties

• Globularity: 0.0752422
• Sterimol/B1: 2.82459
• Sterimol/B2: 3.62337
• Sterimol/B3: 5.11357
• Sterimol/B4: 7.43401
• Sterimol/L: 16.6749

Surface and Volume Properties

• Accessible surface: 579.502
• Positive charged surface: 343.799
• Negative charged surface: 224.938
• Volume: 321.125
• Hydrophobic surface: 465.92
• Hydrophilic surface: 113.582

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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