PUBCHEM-ZINC05975813

MMsINC code: MMs03471290

• Type: Neutral
• Formula: C₂₂H₂₉N₃O₃S
• SMILES: S=C(Nc1ccc(cc1)C(OCC1C2N(CCC1)CCCC2)=O)NC(=O)\C=C\C
• InChI: InChI=1/C22H29N3O3S/c1-2-6-20(26)24-22(29)23-18-11-9-16(10-12-18)21(27)28-15-17-7-5-14-25-13-4-3-8-19(17)25/h2,6,9-12,17,19H,3-5,7-8,13-15H2,1H3,(H2,23,24,26,29)/b6-2+/t17-,19-/m1/s1

Potential Energy
Epot(MMFF94)=117.385 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.558 g/mol
• logS: -5.53957
• SlogP: 3.497
• Reactive groups: 0

Topological Properties

• Globularity: 0.018516
• Sterimol/B1: 3.2312
• Sterimol/B2: 3.26317
• Sterimol/B3: 3.75945
• Sterimol/B4: 7.16173
• Sterimol/L: 23.4586

Surface and Volume Properties

• Accessible surface: 728.476
• Positive charged surface: 494.21
• Negative charged surface: 234.266
• Volume: 403.625
• Hydrophobic surface: 555.253
• Hydrophilic surface: 173.223

Pharmacophoric Properties

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