ENAMINE-ZINC03366983

MMsINC code: MMs01399237

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₃S
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1/C21H24N2O3S/c24-21(22-20-9-5-7-16-6-1-2-8-19(16)20)17-10-12-18(13-11-17)27(25,26)23-14-3-4-15-23/h1-2,6,8,10-13,20H,3-5,7,9,14-15H2,(H,22,24)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=63.0198 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.5 g/mol
• logS: -4.66571
• SlogP: 3.37397
• Reactive groups: 0

Topological Properties

• Globularity: 0.0793635
• Sterimol/B1: 2.54639
• Sterimol/B2: 4.02909
• Sterimol/B3: 4.0833
• Sterimol/B4: 7.63173
• Sterimol/L: 17.051

Surface and Volume Properties

• Accessible surface: 636.018
• Positive charged surface: 395.537
• Negative charged surface: 240.48
• Volume: 361.125
• Hydrophobic surface: 548.373
• Hydrophilic surface: 87.645

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