MMsINC Database Search


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MMsINC code: MMs01593170

Type: Neutral
Formula: C₁₃H₉IOS

SMILES:

Ic1ccc(cc1)C(=O)\C=C\c1sccc1

InChI:

InChI=1/C13H9IOS/c14-11-5-3-10(4-6-11)13(15)8-7-12-2-1-9-16-12/h1-9H/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8545 kcal/mol

Physical Properties
Molecular Weight: 340.184 g/mol	logS: -4.7617	SlogP: 4.2488	Reactive groups: 1

Topological Properties
Globularity: 3.73329e-07	Sterimol/B1: 2.35776	Sterimol/B2: 2.35824	Sterimol/B3: 3.85539
Sterimol/B4: 4.35647	Sterimol/L: 16.3746

Surface and Volume Properties
Accessible surface: 475.129	Positive charged surface: 158.428	Negative charged surface: 316.701	Volume: 238.75
Hydrophobic surface: 440.021	Hydrophilic surface: 35.108

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.