IFLAB-ZINC03027723

MMsINC code: MMs02004884

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=104.231 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: 0.16259
• Sterimol/B1: 2.32776
• Sterimol/B2: 3.76998
• Sterimol/B3: 6.06266
• Sterimol/B4: 8.04559
• Sterimol/L: 16.7673

Surface and Volume Properties

• Accessible surface: 613.353
• Positive charged surface: 460.137
• Negative charged surface: 153.216
• Volume: 339
• Hydrophobic surface: 489.763
• Hydrophilic surface: 123.59

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