SIAL-ZINC05273674

MMsINC code: MMs03927107

• Type: Neutral
• Formula: C₁₇H₂₀N₂O₅S
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(Oc1ccccc1)C
• InChI: InChI=1/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/t9-,11+,12-,15+/m1/s1

Potential Energy
Epot(MMFF94)=144.796 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.422 g/mol
• logS: -3.82217
• SlogP: 1.0856
• Reactive groups: 0

Topological Properties

• Globularity: 0.0690615
• Sterimol/B1: 2.28
• Sterimol/B2: 4.3559
• Sterimol/B3: 4.72632
• Sterimol/B4: 5.41076
• Sterimol/L: 16.9407

Surface and Volume Properties

• Accessible surface: 591.006
• Positive charged surface: 291.259
• Negative charged surface: 265.546
• Volume: 326.5
• Hydrophobic surface: 341.041
• Hydrophilic surface: 249.965

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1