NCID-ZINC01699636

MMsINC code: MMs02329646

• Type: Neutral
• Formula: C₁₆H₂₂N₆O₄S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CCNc1cc(nc(N)c1N)NC(OCC)=O
• InChI: InChI=1/C16H22N6O4S/c1-2-26-16(23)22-13-9-12(14(17)15(18)21-13)20-8-7-10-3-5-11(6-4-10)27(19,24)25/h3-6,9H,2,7-8,17H2,1H3,(H2,19,24,25)(H4,18,20,21,22,23)

Potential Energy
Epot(MMFF94)=47.1084 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.456 g/mol
• logS: -2.64958
• SlogP: 1.11637
• Reactive groups: 0

Topological Properties

• Globularity: 0.029833
• Sterimol/B1: 1.969
• Sterimol/B2: 3.56295
• Sterimol/B3: 3.70167
• Sterimol/B4: 10.5852
• Sterimol/L: 19.6486

Surface and Volume Properties

• Accessible surface: 681.31
• Positive charged surface: 449.527
• Negative charged surface: 231.783
• Volume: 343.625
• Hydrophobic surface: 323.114
• Hydrophilic surface: 358.196

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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