CHEMDIV-ZINC03895714

MMsINC code: MMs00917564

• Type: Neutral
• Formula: C₂₁H₃₈N₂O₂S
• SMILES: S(CCC(NC(=O)C1CCC(CC1)C)C(=O)NC1CCCC(C)C1C)C
• InChI: InChI=1/C21H38N2O2S/c1-14-8-10-17(11-9-14)20(24)23-19(12-13-26-4)21(25)22-18-7-5-6-15(2)16(18)3/h14-19H,5-13H2,1-4H3,(H,22,25)(H,23,24)/t14-,15-,16-,17-,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=63.7674 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.613 g/mol
• logS: -5.6872
• SlogP: 3.9915
• Reactive groups: 0

Topological Properties

• Globularity: 0.0778473
• Sterimol/B1: 2.51649
• Sterimol/B2: 3.94914
• Sterimol/B3: 4.77697
• Sterimol/B4: 9.54185
• Sterimol/L: 18.6483

Surface and Volume Properties

• Accessible surface: 692.937
• Positive charged surface: 494.152
• Negative charged surface: 198.786
• Volume: 403
• Hydrophobic surface: 542.758
• Hydrophilic surface: 150.179

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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