NCID-ZINC04962373

MMsINC code: MMs02419075

• Type: Neutral
• Formula: C₁₈H₂₂N₄O₆S
• SMILES: S(Cc1ccc(cc1)C#N)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C18H22N4O6S/c19-7-11-1-3-12(4-2-11)9-29-10-14(17(26)21-8-16(24)25)22-15(23)6-5-13(20)18(27)28/h1-4,13-14H,5-6,8-10,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/t13-,14-/m1/s1

Potential Energy
Epot(MMFF94)=84.4529 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.462 g/mol
• logS: -2.81312
• SlogP: -0.064416
• Reactive groups: 0

Topological Properties

• Globularity: 0.0708294
• Sterimol/B1: 2.86484
• Sterimol/B2: 4.36345
• Sterimol/B3: 5.96346
• Sterimol/B4: 10.0518
• Sterimol/L: 18.3307

Surface and Volume Properties

• Accessible surface: 738.37
• Positive charged surface: 443.452
• Negative charged surface: 294.919
• Volume: 377
• Hydrophobic surface: 307.34
• Hydrophilic surface: 431.03

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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