NCID-ZINC05922674

MMsINC code: MMs02511297

• Type: Neutral
• Formula: C₁₈H₂₁NO₇S
• SMILES: S=C(NC1C(O)C(O)C(OC1Oc1cc2OC(=O)C=C(c2cc1)C)CO)C
• InChI: InChI=1/C18H21NO7S/c1-8-5-14(21)25-12-6-10(3-4-11(8)12)24-18-15(19-9(2)27)17(23)16(22)13(7-20)26-18/h3-6,13,15-18,20,22-23H,7H2,1-2H3,(H,19,27)/t13-,15+,16+,17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=154.358 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.432 g/mol
• logS: -4.13126
• SlogP: 0.1322
• Reactive groups: 0

Topological Properties

• Globularity: 0.144037
• Sterimol/B1: 2.25787
• Sterimol/B2: 5.22771
• Sterimol/B3: 5.38259
• Sterimol/B4: 6.29239
• Sterimol/L: 16.5788

Surface and Volume Properties

• Accessible surface: 612.557
• Positive charged surface: 389.379
• Negative charged surface: 223.178
• Volume: 341.25
• Hydrophobic surface: 372.177
• Hydrophilic surface: 240.38

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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