ENAMINE-ZINC06113242

MMsINC code: MMs01657502

• Type: Neutral
• Formula: C₁₈H₂₁NO₃S
• SMILES: s1c2c(cc1C(OCC(=O)NC1CCCCC1C)=O)cccc2
• InChI: InChI=1/C18H21NO3S/c1-12-6-2-4-8-14(12)19-17(20)11-22-18(21)16-10-13-7-3-5-9-15(13)23-16/h3,5,7,9-10,12,14H,2,4,6,8,11H2,1H3,(H,19,20)/t12-,14-/m0/s1

Potential Energy
Epot(MMFF94)=52.0126 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 331.436 g/mol
• logS: -5.26544
• SlogP: 3.753
• Reactive groups: 0

Topological Properties

• Globularity: 0.0333961
• Sterimol/B1: 2.274
• Sterimol/B2: 2.38628
• Sterimol/B3: 4.92171
• Sterimol/B4: 5.96386
• Sterimol/L: 19.4436

Surface and Volume Properties

• Accessible surface: 603.3
• Positive charged surface: 365.325
• Negative charged surface: 232.579
• Volume: 317.375
• Hydrophobic surface: 502.216
• Hydrophilic surface: 101.084

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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