ASINEX-ZINC00860055

MMsINC code: MMs00196716

• Type: Neutral
• Formula: C₁₅H₁₆N₄O₅S
• SMILES: S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)CCC(O)=O)cc1
• InChI: InChI=1/C15H16N4O5S/c1-10-8-9-16-15(17-10)19-25(23,24)12-4-2-11(3-5-12)18-13(20)6-7-14(21)22/h2-5,8-9H,6-7H2,1H3,(H,18,20)(H,21,22)(H,16,17,19)

Potential Energy
Epot(MMFF94)=-0.74133 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.382 g/mol
• logS: -2.82648
• SlogP: 1.38912
• Reactive groups: 0

Topological Properties

• Globularity: 0.0665918
• Sterimol/B1: 2.49064
• Sterimol/B2: 2.50726
• Sterimol/B3: 5.62233
• Sterimol/B4: 7.93577
• Sterimol/L: 18.964

Surface and Volume Properties

• Accessible surface: 596.762
• Positive charged surface: 358.751
• Negative charged surface: 238.01
• Volume: 307.125
• Hydrophobic surface: 348.636
• Hydrophilic surface: 248.126

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