PUBCHEM-ZINC06187900

MMsINC code: MMs03589110

• Type: Neutral
• Formula: C₁₆H₂₀N₄O₅S
• SMILES: S(=O)(=O)(NCCC(=O)NC(Cc1[nH]cnc1)C(O)=O)c1ccc(cc1)C
• InChI: InChI=1/C16H20N4O5S/c1-11-2-4-13(5-3-11)26(24,25)19-7-6-15(21)20-14(16(22)23)8-12-9-17-10-18-12/h2-5,9-10,14,19H,6-8H2,1H3,(H,17,18)(H,20,21)(H,22,23)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=28.0119 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.425 g/mol
• logS: -2.33362
• SlogP: 0.19859
• Reactive groups: 0

Topological Properties

• Globularity: 0.0681273
• Sterimol/B1: 3.45045
• Sterimol/B2: 3.94703
• Sterimol/B3: 4.03305
• Sterimol/B4: 7.3595
• Sterimol/L: 17.3764

Surface and Volume Properties

• Accessible surface: 639.705
• Positive charged surface: 400.273
• Negative charged surface: 239.432
• Volume: 332.5
• Hydrophobic surface: 390.943
• Hydrophilic surface: 248.762

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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