PUBCHEM-ZINC05690967

MMsINC code: MMs03350715

• Type: Neutral
• Formula: C₁₈H₁₈N₄O₄S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CNC(=O)c1[nH]nc(c1)-c1cc(ccc1O)C
• InChI: InChI=1/C18H18N4O4S/c1-11-2-7-17(23)14(8-11)15-9-16(22-21-15)18(24)20-10-12-3-5-13(6-4-12)27(19,25)26/h2-9,23H,10H2,1H3,(H,20,24)(H,21,22)(H2,19,25,26)

Potential Energy
Epot(MMFF94)=37.0023 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.432 g/mol
• logS: -4.62163
• SlogP: 1.93452
• Reactive groups: 0

Topological Properties

• Globularity: 0.0227281
• Sterimol/B1: 2.2141
• Sterimol/B2: 3.60496
• Sterimol/B3: 3.67569
• Sterimol/B4: 7.10346
• Sterimol/L: 20.9438

Surface and Volume Properties

• Accessible surface: 642.07
• Positive charged surface: 354.543
• Negative charged surface: 287.527
• Volume: 337.875
• Hydrophobic surface: 366.948
• Hydrophilic surface: 275.122

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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