NCID-ZINC04802729

MMsINC code: MMs02407675

• Type: Neutral
• Formula: C₁₈H₂₃NO₅S
• SMILES: S(=O)(=O)(NC(C(O)=O)c1ccccc1)CC12CCC(CC1=O)C2(C)C
• InChI: InChI=1/C18H23NO5S/c1-17(2)13-8-9-18(17,14(20)10-13)11-25(23,24)19-15(16(21)22)12-6-4-3-5-7-12/h3-7,13,15,19H,8-11H2,1-2H3,(H,21,22)/t13-,15+,18-/m1/s1

Potential Energy
Epot(MMFF94)=84.131 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.45 g/mol
• logS: -3.33026
• SlogP: 2.2226
• Reactive groups: 0

Topological Properties

• Globularity: 0.11664
• Sterimol/B1: 2.64139
• Sterimol/B2: 3.52695
• Sterimol/B3: 4.15583
• Sterimol/B4: 6.44094
• Sterimol/L: 16.2017

Surface and Volume Properties

• Accessible surface: 570.876
• Positive charged surface: 322.886
• Negative charged surface: 247.99
• Volume: 330.375
• Hydrophobic surface: 385.131
• Hydrophilic surface: 185.745

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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