PUBCHEM-ZINC06187901

MMsINC code: MMs03589111

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=29.9426 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: 0.129608
• Sterimol/B1: 2.97287
• Sterimol/B2: 3.21082
• Sterimol/B3: 5.77284
• Sterimol/B4: 7.35954
• Sterimol/L: 15.9262

Surface and Volume Properties

• Accessible surface: 641.439
• Positive charged surface: 401.776
• Negative charged surface: 239.663
• Volume: 333
• Hydrophobic surface: 398.577
• Hydrophilic surface: 242.862

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