ASINEX-ZINC04996145

MMsINC code: MMs00426700

• Type: Neutral
• Formula: C₁₇H₂₃NO₄S
• SMILES: S1CC(NC(=O)c2ccccc2)C(O)C1CCCCC(OC)=O
• InChI: InChI=1/C17H23NO4S/c1-22-15(19)10-6-5-9-14-16(20)13(11-23-14)18-17(21)12-7-3-2-4-8-12/h2-4,7-8,13-14,16,20H,5-6,9-11H2,1H3,(H,18,21)/t13-,14-,16-/m1/s1

Potential Energy
Epot(MMFF94)=73.289 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.44 g/mol
• logS: -3.36459
• SlogP: 1.9947
• Reactive groups: 1

Topological Properties

• Globularity: 0.0317454
• Sterimol/B1: 3.37821
• Sterimol/B2: 3.41397
• Sterimol/B3: 3.70076
• Sterimol/B4: 6.75319
• Sterimol/L: 20.5384

Surface and Volume Properties

• Accessible surface: 619.509
• Positive charged surface: 423.495
• Negative charged surface: 196.014
• Volume: 321.25
• Hydrophobic surface: 485.296
• Hydrophilic surface: 134.213

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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