ENAMINE-ZINC02621460

MMsINC code: MMs01255647

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₄S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CNC(=O)c1cc(ccc1)C
• InChI: InChI=1/C18H21N3O4S/c1-13-3-2-4-15(11-13)18(23)21-12-17(22)20-10-9-14-5-7-16(8-6-14)26(19,24)25/h2-8,11H,9-10,12H2,1H3,(H,20,22)(H,21,23)(H2,19,24,25)

Potential Energy
Epot(MMFF94)=46.5033 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.449 g/mol
• logS: -4.23348
• SlogP: 0.73109
• Reactive groups: 0

Topological Properties

• Globularity: 0.0197532
• Sterimol/B1: 3.61511
• Sterimol/B2: 3.62003
• Sterimol/B3: 3.77627
• Sterimol/B4: 4.91465
• Sterimol/L: 22.9913

Surface and Volume Properties

• Accessible surface: 667.399
• Positive charged surface: 384.23
• Negative charged surface: 283.169
• Volume: 342.5
• Hydrophobic surface: 435.853
• Hydrophilic surface: 231.546

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