ENAMINE-ZINC03524189

MMsINC code: MMs01490814

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₄S
• SMILES: S(=O)(=O)(N(CC(=O)NC1CCCc2c1cccc2)C)c1ccc(NC(=O)C)cc1
• InChI: InChI=1/C21H25N3O4S/c1-15(25)22-17-10-12-18(13-11-17)29(27,28)24(2)14-21(26)23-20-9-5-7-16-6-3-4-8-19(16)20/h3-4,6,8,10-13,20H,5,7,9,14H2,1-2H3,(H,22,25)(H,23,26)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=75.8209 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.514 g/mol
• logS: -4.34922
• SlogP: 2.55477
• Reactive groups: 0

Topological Properties

• Globularity: 0.123438
• Sterimol/B1: 2.23844
• Sterimol/B2: 2.7617
• Sterimol/B3: 5.51957
• Sterimol/B4: 10.3532
• Sterimol/L: 15.5739

Surface and Volume Properties

• Accessible surface: 636.788
• Positive charged surface: 406.05
• Negative charged surface: 230.739
• Volume: 385
• Hydrophobic surface: 499.052
• Hydrophilic surface: 137.736

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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