ENAMINE-ZINC06848515

MMsINC code: MMs01704944

• Type: Neutral
• Formula: C₁₇H₁₇NO₅S
• SMILES: S(=O)(=O)(NC1CCCc2c1cccc2)c1cc(C(O)=O)c(O)cc1
• InChI: InChI=1/C17H17NO5S/c19-16-9-8-12(10-14(16)17(20)21)24(22,23)18-15-7-3-5-11-4-1-2-6-13(11)15/h1-2,4,6,8-10,15,18-19H,3,5,7H2,(H,20,21)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=36.7681 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.391 g/mol
• logS: -3.49907
• SlogP: 2.54177
• Reactive groups: 0

Topological Properties

• Globularity: 0.144586
• Sterimol/B1: 3.71992
• Sterimol/B2: 4.41029
• Sterimol/B3: 4.72933
• Sterimol/B4: 5.01589
• Sterimol/L: 15.3859

Surface and Volume Properties

• Accessible surface: 541.961
• Positive charged surface: 308.37
• Negative charged surface: 233.59
• Volume: 302.75
• Hydrophobic surface: 337.424
• Hydrophilic surface: 204.537

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