ENAMINE-ZINC03329856

MMsINC code: MMs01375963

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₄S
• SMILES: S(=O)(=O)(NCC(=O)NCCCc1ccccc1)c1ccc(NC(=O)C)cc1
• InChI: InChI=1/C19H23N3O4S/c1-15(23)22-17-9-11-18(12-10-17)27(25,26)21-14-19(24)20-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,21H,5,8,13-14H2,1H3,(H,20,24)(H,22,23)

Potential Energy
Epot(MMFF94)=52.6611 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.476 g/mol
• logS: -3.63602
• SlogP: 1.67227
• Reactive groups: 0

Topological Properties

• Globularity: 0.0366599
• Sterimol/B1: 2.36307
• Sterimol/B2: 3.08151
• Sterimol/B3: 4.12153
• Sterimol/B4: 8.96484
• Sterimol/L: 20.8029

Surface and Volume Properties

• Accessible surface: 699.336
• Positive charged surface: 411.212
• Negative charged surface: 288.124
• Volume: 362
• Hydrophobic surface: 509.305
• Hydrophilic surface: 190.031

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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