CHEMDIV-ZINC02938991

MMsINC code: MMs00894341

• Type: Neutral
• Formula: C₂₁H₃₂N₂O₃S
• SMILES: S(=O)(=O)(NC(C(CC)C)C(=O)NCCC=1CCCCC=1)c1ccc(cc1)C
• InChI: InChI=1/C21H32N2O3S/c1-4-17(3)20(21(24)22-15-14-18-8-6-5-7-9-18)23-27(25,26)19-12-10-16(2)11-13-19/h8,10-13,17,20,23H,4-7,9,14-15H2,1-3H3,(H,22,24)/t17-,20+/m1/s1

Potential Energy
Epot(MMFF94)=40.8682 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.564 g/mol
• logS: -5.08267
• SlogP: 3.69472
• Reactive groups: 0

Topological Properties

• Globularity: 0.114969
• Sterimol/B1: 2.11328
• Sterimol/B2: 3.60177
• Sterimol/B3: 5.92673
• Sterimol/B4: 9.91335
• Sterimol/L: 15.6921

Surface and Volume Properties

• Accessible surface: 685.556
• Positive charged surface: 453.191
• Negative charged surface: 232.365
• Volume: 393
• Hydrophobic surface: 550.484
• Hydrophilic surface: 135.072

Pharmacophoric Properties

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