PUBCHEM-ZINC04148387

MMsINC code: MMs03094045

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₃S
• SMILES: S1(=O)(=O)NC(=Nc2c1cccc2)CC(CC(=O)NC1CCCCCCC1)C
• InChI: InChI=1/C20H29N3O3S/c1-15(14-20(24)21-16-9-5-3-2-4-6-10-16)13-19-22-17-11-7-8-12-18(17)27(25,26)23-19/h7-8,11-12,15-16H,2-6,9-10,13-14H2,1H3,(H,21,24)(H,22,23)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=77.8075 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.536 g/mol
• logS: -5.23817
• SlogP: 3.6539
• Reactive groups: 0

Topological Properties

• Globularity: 0.055872
• Sterimol/B1: 2.28123
• Sterimol/B2: 3.83735
• Sterimol/B3: 5.69142
• Sterimol/B4: 6.03133
• Sterimol/L: 17.8634

Surface and Volume Properties

• Accessible surface: 654.782
• Positive charged surface: 420.931
• Negative charged surface: 233.851
• Volume: 370.625
• Hydrophobic surface: 505.773
• Hydrophilic surface: 149.009

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• 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