PUBCHEM-ZINC04760916

MMsINC code: MMs03167222

• Type: Neutral
• Formula: C₁₇H₂₄N₄O₅S
• SMILES: S(CCC(NC(OCc1ccccc1)=O)C(=O)NCC(=O)NCC(=O)N)C
• InChI: InChI=1/C17H24N4O5S/c1-27-8-7-13(16(24)20-10-15(23)19-9-14(18)22)21-17(25)26-11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H2,18,22)(H,19,23)(H,20,24)(H,21,25)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=57.416 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.468 g/mol
• logS: -3.42518
• SlogP: 0.0186
• Reactive groups: 0

Topological Properties

• Globularity: 0.0238106
• Sterimol/B1: 2.48404
• Sterimol/B2: 3.33064
• Sterimol/B3: 3.52622
• Sterimol/B4: 10.513
• Sterimol/L: 22.2017

Surface and Volume Properties

• Accessible surface: 720.136
• Positive charged surface: 454.144
• Negative charged surface: 265.992
• Volume: 363.625
• Hydrophobic surface: 418.074
• Hydrophilic surface: 302.062

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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: 0