MMsINC Database Search


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MMsINC code: MMs02756746

Type: Neutral
Formula: C₁₁H₈INO₄S

SMILES:

Ic1cc(cc(OC)c1O)\C=C\1/SC(=O)NC/1=O

InChI:

InChI=1/C11H8INO4S/c1-17-7-3-5(2-6(12)9(7)14)4-8-10(15)13-11(16)18-8/h2-4,14H,1H3,(H,13,15,16)/b8-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9802 kcal/mol

Physical Properties
Molecular Weight: 377.158 g/mol	logS: -3.77061	SlogP: 2.3293	Reactive groups: 0

Topological Properties
Globularity: 0.0213092	Sterimol/B1: 2.32563	Sterimol/B2: 2.48274	Sterimol/B3: 2.89135
Sterimol/B4: 8.29821	Sterimol/L: 13.4855

Surface and Volume Properties
Accessible surface: 476.317	Positive charged surface: 227.923	Negative charged surface: 248.395	Volume: 240.375
Hydrophobic surface: 263.734	Hydrophilic surface: 212.583

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.