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MMsINC code: MMs02967148

Type: Neutral
Formula: C₁₈H₁₂INO₅S

SMILES:

Ic1cc(ccc1OCc1ccc(cc1)C(O)=O)\C=C\1/SC(=O)NC/1=O

InChI:

InChI=1/C18H12INO5S/c19-13-7-11(8-15-16(21)20-18(24)26-15)3-6-14(13)25-9-10-1-4-12(5-2-10)17(22)23/h1-8H,9H2,(H,22,23)(H,20,21,24)/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5378 kcal/mol

Physical Properties
Molecular Weight: 481.266 g/mol	logS: -5.86986	SlogP: 4.1587	Reactive groups: 0

Topological Properties
Globularity: 0.032064	Sterimol/B1: 2.39865	Sterimol/B2: 4.33822	Sterimol/B3: 4.75751
Sterimol/B4: 4.95316	Sterimol/L: 19.9961

Surface and Volume Properties
Accessible surface: 627.679	Positive charged surface: 276.877	Negative charged surface: 350.802	Volume: 338.5
Hydrophobic surface: 363.48	Hydrophilic surface: 264.199

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02967149
PUBCHEM-ZINC02959289