IBS-ZINC00490784

MMsINC code: MMs01738307

• Type: Neutral
• Formula: C₁₆H₁₉N₃O₄S
• SMILES: S=C1NC(=O)C(C2OCc3c2c(O)c(nc3)C)C(=O)N1C(CC)C
• InChI: InChI=1/C16H19N3O4S/c1-4-7(2)19-15(22)11(14(21)18-16(19)24)13-10-9(6-23-13)5-17-8(3)12(10)20/h5,7,11,13,20H,4,6H2,1-3H3,(H,18,21,24)/t7-,11+,13+/m1/s1

Potential Energy
Epot(MMFF94)=59.8171 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.411 g/mol
• logS: -3.01399
• SlogP: 1.68682
• Reactive groups: 0

Topological Properties

• Globularity: 0.115435
• Sterimol/B1: 2.89149
• Sterimol/B2: 3.36196
• Sterimol/B3: 5.27958
• Sterimol/B4: 6.12932
• Sterimol/L: 14.655

Surface and Volume Properties

• Accessible surface: 538.654
• Positive charged surface: 358.413
• Negative charged surface: 180.242
• Volume: 308.25
• Hydrophobic surface: 318.009
• Hydrophilic surface: 220.645

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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