PUBCHEM-ZINC05736072

MMsINC code: MMs03365959

• Type: Neutral
• Formula: C₁₇H₂₅N₃O₅S
• SMILES: S(C=1C(C2N(C(=O)C2C(O)C)C=1C(O)=O)C)C1CC(NC1)C(=O)N(C)C
• InChI: InChI=1/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8+,9+,10+,11+,12-/m1/s1

Potential Energy
Epot(MMFF94)=182.293 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.469 g/mol
• logS: -1.72841
• SlogP: -0.308
• Reactive groups: 0

Topological Properties

• Globularity: 0.089038
• Sterimol/B1: 2.15706
• Sterimol/B2: 3.48774
• Sterimol/B3: 4.91276
• Sterimol/B4: 7.43705
• Sterimol/L: 16.9454

Surface and Volume Properties

• Accessible surface: 599.776
• Positive charged surface: 401.649
• Negative charged surface: 162.079
• Volume: 344.875
• Hydrophobic surface: 335.543
• Hydrophilic surface: 264.233

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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