ASINEX-ZINC00833230

MMsINC code: MMs00186093

• Type: Neutral
• Formula: C₁₆H₁₈N₄O₅S
• SMILES: S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)CCC(O)=O)cc1
• InChI: InChI=1/C16H18N4O5S/c1-10-9-11(2)18-16(17-10)20-26(24,25)13-5-3-12(4-6-13)19-14(21)7-8-15(22)23/h3-6,9H,7-8H2,1-2H3,(H,19,21)(H,22,23)(H,17,18,20)

Potential Energy
Epot(MMFF94)=0.724314 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.409 g/mol
• logS: -3.13987
• SlogP: 1.69754
• Reactive groups: 0

Topological Properties

• Globularity: 0.0605617
• Sterimol/B1: 2.21871
• Sterimol/B2: 2.74445
• Sterimol/B3: 5.53787
• Sterimol/B4: 8.12517
• Sterimol/L: 19.7679

Surface and Volume Properties

• Accessible surface: 611.714
• Positive charged surface: 358.8
• Negative charged surface: 252.915
• Volume: 324.25
• Hydrophobic surface: 359.626
• Hydrophilic surface: 252.088

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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