IFLAB-ZINC02457138

MMsINC code: MMs01990266

• Type: Neutral
• Formula: C₁₅H₂₀N₂O₇S
• SMILES: S(O)(=O)(=O)CC(O)CN1CCN(CC1)C(=O)c1cc(ccc1)C(O)=O
• InChI: InChI=1/C15H20N2O7S/c18-13(10-25(22,23)24)9-16-4-6-17(7-5-16)14(19)11-2-1-3-12(8-11)15(20)21/h1-3,8,13,18H,4-7,9-10H2,(H,20,21)(H,22,23,24)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=87.276 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.398 g/mol
• logS: -1.25916
• SlogP: -1.1744
• Reactive groups: 0

Topological Properties

• Globularity: 0.0684462
• Sterimol/B1: 2.51355
• Sterimol/B2: 3.26097
• Sterimol/B3: 4.39492
• Sterimol/B4: 5.73404
• Sterimol/L: 19.3779

Surface and Volume Properties

• Accessible surface: 591.694
• Positive charged surface: 358.885
• Negative charged surface: 232.81
• Volume: 312.25
• Hydrophobic surface: 309.36
• Hydrophilic surface: 282.334

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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