IBS-ZINC01833461

MMsINC code: MMs01778242

• Type: Ionized
• Formula: C₁₆H₁₆NO₅S₃-
• SMILES: S1\C(=C\c2cc(OC)c(O)cc2)\C(=O)N(C(CCSC)C(=O)[O-])C1=S
• InChI: InChI=1/C16H17NO5S3/c1-22-12-7-9(3-4-11(12)18)8-13-14(19)17(16(23)25-13)10(15(20)21)5-6-24-2/h3-4,7-8,10,18H,5-6H2,1-2H3,(H,20,21)/p-1/b13-8+/t10-/m0/s1

Potential Energy
Epot(MMFF94)=54.9836 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.504 g/mol
• logS: -5.37632
• SlogP: 1.4736
• Reactive groups: 0

Topological Properties

• Globularity: 0.198434
• Sterimol/B1: 2.35337
• Sterimol/B2: 3.84276
• Sterimol/B3: 7.07599
• Sterimol/B4: 7.79346
• Sterimol/L: 13.635

Surface and Volume Properties

• Accessible surface: 619.681
• Positive charged surface: 312.422
• Negative charged surface: 307.259
• Volume: 339
• Hydrophobic surface: 345.087
• Hydrophilic surface: 274.594

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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