NCID-ZINC01659486

MMsINC code: MMs02297094

• Type: Neutral
• Formula: C₂₁H₂₆N₃O₃S+
• SMILES: S(C(=O)CCCCC[n+]1ccccc1)c1ccccc1C(=O)NC(C(=O)N)C
• InChI: InChI=1/C21H25N3O3S/c1-16(20(22)26)23-21(27)17-10-5-6-11-18(17)28-19(25)12-4-2-7-13-24-14-8-3-9-15-24/h3,5-6,8-11,14-16H,2,4,7,12-13H2,1H3,(H2-,22,23,26,27)/p+1/t16-/m1/s1

Potential Energy
Epot(MMFF94)=90.6805 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.523 g/mol
• logS: -4.43854
• SlogP: 2.7234
• Reactive groups: 0

Topological Properties

• Globularity: 0.0721185
• Sterimol/B1: 2.44284
• Sterimol/B2: 3.94066
• Sterimol/B3: 5.50058
• Sterimol/B4: 9.08406
• Sterimol/L: 17.8143

Surface and Volume Properties

• Accessible surface: 717.099
• Positive charged surface: 476.18
• Negative charged surface: 240.918
• Volume: 389.375
• Hydrophobic surface: 502.612
• Hydrophilic surface: 214.487

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• 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