CHEMDIV-ZINC03045430

MMsINC code: MMs00907623

• Type: Neutral
• Formula: C₂₅H₂₃NO₅S
• SMILES: S(=O)(=O)(N(Cc1ccccc1)CCc1ccccc1)c1cc2c(oc(C(O)=O)c2C)cc1
• InChI: InChI=1/C25H23NO5S/c1-18-22-16-21(12-13-23(22)31-24(18)25(27)28)32(29,30)26(17-20-10-6-3-7-11-20)15-14-19-8-4-2-5-9-19/h2-13,16H,14-15,17H2,1H3,(H,27,28)

Potential Energy
Epot(MMFF94)=72.0415 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 449.527 g/mol
• logS: -6.62383
• SlogP: 5.13939
• Reactive groups: 0

Topological Properties

• Globularity: 0.0775774
• Sterimol/B1: 2.73251
• Sterimol/B2: 4.86604
• Sterimol/B3: 5.7112
• Sterimol/B4: 7.71254
• Sterimol/L: 18.7071

Surface and Volume Properties

• Accessible surface: 694.294
• Positive charged surface: 365.374
• Negative charged surface: 325.088
• Volume: 418.375
• Hydrophobic surface: 537.046
• Hydrophilic surface: 157.248

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 1
• Oprea's lead like rule: 1