PUBCHEM-ZINC06019738

MMsINC code: MMs03494970

• Type: Neutral
• Formula: C₁₈H₂₆N₄O₅S
• SMILES: S(CCC(N)C(=O)NC(CC(O)=O)C(=O)NC(Cc1ccccc1)C(=O)N)C
• InChI: InChI=1/C18H26N4O5S/c1-28-8-7-12(19)17(26)22-14(10-15(23)24)18(27)21-13(16(20)25)9-11-5-3-2-4-6-11/h2-6,12-14H,7-10,19H2,1H3,(H2,20,25)(H,21,27)(H,22,26)(H,23,24)/t12-,13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=81.6855 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.495 g/mol
• logS: -2.80638
• SlogP: -0.76093
• Reactive groups: 0

Topological Properties

• Globularity: 0.24007
• Sterimol/B1: 2.80856
• Sterimol/B2: 5.09888
• Sterimol/B3: 6.62973
• Sterimol/B4: 9.82368
• Sterimol/L: 15.7338

Surface and Volume Properties

• Accessible surface: 702.752
• Positive charged surface: 431.349
• Negative charged surface: 271.403
• Volume: 379
• Hydrophobic surface: 384.344
• Hydrophilic surface: 318.408

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 0