CHEMDIV-ZINC02928378

MMsINC code: MMs00893035

• Type: Neutral
• Formula: C₁₈H₁₈N₂O₅S
• SMILES: S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1cc2CCC(=O)Nc2cc1
• InChI: InChI=1/C18H18N2O5S/c21-17-9-6-13-11-14(7-8-15(13)19-17)26(24,25)20-16(18(22)23)10-12-4-2-1-3-5-12/h1-5,7-8,11,16,20H,6,9-10H2,(H,19,21)(H,22,23)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=38.2871 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.417 g/mol
• logS: -3.31595
• SlogP: 1.54544
• Reactive groups: 0

Topological Properties

• Globularity: 0.310183
• Sterimol/B1: 2.42944
• Sterimol/B2: 3.23738
• Sterimol/B3: 6.17642
• Sterimol/B4: 7.51944
• Sterimol/L: 13.5489

Surface and Volume Properties

• Accessible surface: 535.214
• Positive charged surface: 299.35
• Negative charged surface: 235.864
• Volume: 325.75
• Hydrophobic surface: 311.624
• Hydrophilic surface: 223.59

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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