PUBCHEM-ZINC04716817

MMsINC code: MMs03162650

• Type: Neutral
• Formula: C₂₁H₃₀N₂O₂S
• SMILES: S1CC(N(C1)C(=O)C1CCCCC1)C(=O)NC(CCc1ccccc1)C
• InChI: InChI=1/C21H30N2O2S/c1-16(12-13-17-8-4-2-5-9-17)22-20(24)19-14-26-15-23(19)21(25)18-10-6-3-7-11-18/h2,4-5,8-9,16,18-19H,3,6-7,10-15H2,1H3,(H,22,24)/t16-,19+/m0/s1

Potential Energy
Epot(MMFF94)=69.952 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.549 g/mol
• logS: -4.88878
• SlogP: 3.60567
• Reactive groups: 0

Topological Properties

• Globularity: 0.0868429
• Sterimol/B1: 2.36586
• Sterimol/B2: 3.98613
• Sterimol/B3: 6.56943
• Sterimol/B4: 6.67707
• Sterimol/L: 19.0055

Surface and Volume Properties

• Accessible surface: 663.019
• Positive charged surface: 438.76
• Negative charged surface: 224.259
• Volume: 378.25
• Hydrophobic surface: 550.146
• Hydrophilic surface: 112.873

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