PUBCHEM-ZINC03049723

MMsINC code: MMs02986145

• Type: Neutral
• Formula: C₂₁H₂₃N₃O₂S
• SMILES: S\1c2c(NC(=O)/C/1=C\C(=O)NCCCN(Cc1ccccc1)C)cccc2
• InChI: InChI=1/C21H23N3O2S/c1-24(15-16-8-3-2-4-9-16)13-7-12-22-20(25)14-19-21(26)23-17-10-5-6-11-18(17)27-19/h2-6,8-11,14H,7,12-13,15H2,1H3,(H,22,25)(H,23,26)/b19-14+

Potential Energy
Epot(MMFF94)=87.4086 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.5 g/mol
• logS: -4.773
• SlogP: 3.5194
• Reactive groups: 0

Topological Properties

• Globularity: 0.0336135
• Sterimol/B1: 2.53646
• Sterimol/B2: 2.92135
• Sterimol/B3: 4.80693
• Sterimol/B4: 5.45475
• Sterimol/L: 22.3077

Surface and Volume Properties

• Accessible surface: 676.854
• Positive charged surface: 428.327
• Negative charged surface: 248.527
• Volume: 371
• Hydrophobic surface: 537.939
• Hydrophilic surface: 138.915

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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