PUBCHEM-ZINC06484319

MMsINC code: MMs03760527

• Type: Neutral
• Formula: C₁₇H₂₅N₃O₅S
• SMILES: S(Cc1ccc(OC)cc1)CC(NC(=O)CCCN)C(=O)NCC(O)=O
• InChI: InChI=1/C17H25N3O5S/c1-25-13-6-4-12(5-7-13)10-26-11-14(17(24)19-9-16(22)23)20-15(21)3-2-8-18/h4-7,14H,2-3,8-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=69.7968 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.469 g/mol
• logS: -2.51673
• SlogP: 0.6193
• Reactive groups: 0

Topological Properties

• Globularity: 0.0575209
• Sterimol/B1: 2.36194
• Sterimol/B2: 5.08058
• Sterimol/B3: 7.05052
• Sterimol/B4: 9.35902
• Sterimol/L: 17.0493

Surface and Volume Properties

• Accessible surface: 717.686
• Positive charged surface: 508.528
• Negative charged surface: 209.158
• Volume: 357.5
• Hydrophobic surface: 433.022
• Hydrophilic surface: 284.664

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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