NCID-ZINC04962385

MMsINC code: MMs02419090

• Type: Neutral
• Formula: C₁₈H₂₄N₄O₇S
• SMILES: S(CC(=O)c1ccc(N)cc1)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C18H24N4O7S/c19-11-3-1-10(2-4-11)14(23)9-30-8-13(17(27)21-7-16(25)26)22-15(24)6-5-12(20)18(28)29/h1-4,12-13H,5-9,19-20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/t12-,13+/m0/s1

Potential Energy
Epot(MMFF94)=101.102 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.477 g/mol
• logS: -2.51442
• SlogP: -0.9376
• Reactive groups: 0

Topological Properties

• Globularity: 0.0258942
• Sterimol/B1: 2.18888
• Sterimol/B2: 3.78277
• Sterimol/B3: 3.90489
• Sterimol/B4: 11.9517
• Sterimol/L: 21.1926

Surface and Volume Properties

• Accessible surface: 751.813
• Positive charged surface: 474.065
• Negative charged surface: 277.748
• Volume: 386.625
• Hydrophobic surface: 313.26
• Hydrophilic surface: 438.553

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0