IBS-ZINC05501266

MMsINC code: MMs01954225

• Type: Ionized
• Formula: C₁₇H₁₈NO₅S₃-
• SMILES: S1\C(=C/c2cc(OC)ccc2OC)\C(=O)N(C(CCSC)C(=O)[O-])C1=S
• InChI: InChI=1/C17H19NO5S3/c1-22-11-4-5-13(23-2)10(8-11)9-14-15(19)18(17(24)26-14)12(16(20)21)6-7-25-3/h4-5,8-9,12H,6-7H2,1-3H3,(H,20,21)/p-1/b14-9-/t12-/m0/s1

Potential Energy
Epot(MMFF94)=71.0329 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.531 g/mol
• logS: -5.78865
• SlogP: 1.7766
• Reactive groups: 0

Topological Properties

• Globularity: 0.0501901
• Sterimol/B1: 4.02112
• Sterimol/B2: 4.2149
• Sterimol/B3: 4.34157
• Sterimol/B4: 7.80201
• Sterimol/L: 16.3262

Surface and Volume Properties

• Accessible surface: 659.73
• Positive charged surface: 369.519
• Negative charged surface: 290.211
• Volume: 360.625
• Hydrophobic surface: 413.38
• Hydrophilic surface: 246.35

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 2
• 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