PUBCHEM-ZINC04413942

MMsINC code: MMs03119996

• Type: Neutral
• Formula: C₂₁H₂₇N₃O₄S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ncccc1)c1cc(C)c(OCC)cc1
• InChI: InChI=1/C21H27N3O4S/c1-3-28-20-10-9-19(13-16(20)2)29(26,27)24-12-6-7-17(15-24)21(25)23-14-18-8-4-5-11-22-18/h4-5,8-11,13,17H,3,6-7,12,14-15H2,1-2H3,(H,23,25)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=56.075 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.53 g/mol
• logS: -2.98061
• SlogP: 2.77222
• Reactive groups: 0

Topological Properties

• Globularity: 0.11386
• Sterimol/B1: 2.31133
• Sterimol/B2: 4.29374
• Sterimol/B3: 4.38403
• Sterimol/B4: 10.4824
• Sterimol/L: 16.8367

Surface and Volume Properties

• Accessible surface: 702.101
• Positive charged surface: 471.339
• Negative charged surface: 230.762
• Volume: 395.75
• Hydrophobic surface: 567.358
• Hydrophilic surface: 134.743

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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