IFLAB-ZINC03027726

MMsINC code: MMs02004885

• Type: Neutral
• Formula: C₁₆H₂₃N₃O₆S
• SMILES: S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NC)c1cc(C)c(OC)cc1
• InChI: InChI=1/C16H23N3O6S/c1-11-9-12(5-6-13(11)24-3)26(22,23)19-7-4-8-25-14(19)10-18-16(21)15(20)17-2/h5-6,9,14H,4,7-8,10H2,1-3H3,(H,17,20)(H,18,21)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=105.837 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.441 g/mol
• logS: -2.22841
• SlogP: -0.39708
• Reactive groups: 0

Topological Properties

• Globularity: 0.166975
• Sterimol/B1: 2.1613
• Sterimol/B2: 4.78052
• Sterimol/B3: 6.47279
• Sterimol/B4: 7.20179
• Sterimol/L: 16.8292

Surface and Volume Properties

• Accessible surface: 619.377
• Positive charged surface: 466.758
• Negative charged surface: 152.619
• Volume: 336.5
• Hydrophobic surface: 493.138
• Hydrophilic surface: 126.239

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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