PUBCHEM-ZINC06021101

MMsINC code: MMs03496331

• Type: Neutral
• Formula: C₁₈H₂₁NO₅S
• SMILES: S(C(C(=O)c1ccccc1)C(C(=O)N1CCCC1C(O)=O)C)C(=O)C
• InChI: InChI=1/C18H21NO5S/c1-11(17(22)19-10-6-9-14(19)18(23)24)16(25-12(2)20)15(21)13-7-4-3-5-8-13/h3-5,7-8,11,14,16H,6,9-10H2,1-2H3,(H,23,24)/t11-,14-,16-/m0/s1

Potential Energy
Epot(MMFF94)=81.619 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.434 g/mol
• logS: -3.77483
• SlogP: 2.2293
• Reactive groups: 0

Topological Properties

• Globularity: 0.216582
• Sterimol/B1: 2.30237
• Sterimol/B2: 5.76528
• Sterimol/B3: 5.8684
• Sterimol/B4: 6.881
• Sterimol/L: 14.638

Surface and Volume Properties

• Accessible surface: 578.23
• Positive charged surface: 343.743
• Negative charged surface: 234.487
• Volume: 334.75
• Hydrophobic surface: 411.191
• Hydrophilic surface: 167.039

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1