MMsINC Database Search


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MMsINC code: MMs02880648

Type: Neutral
Formula: C₁₀H₁₁IO₂S

SMILES:

I\C(=C/S(=O)(=O)c1ccc(cc1)C)\C

InChI:

InChI=1/C10H11IO2S/c1-8-3-5-10(6-4-8)14(12,13)7-9(2)11/h3-7H,1-2H3/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.049 kcal/mol

Physical Properties
Molecular Weight: 322.166 g/mol	logS: -4.15324	SlogP: 3.17392	Reactive groups: 0

Topological Properties
Globularity: 0.126326	Sterimol/B1: 2.9674	Sterimol/B2: 2.97435	Sterimol/B3: 4.86989
Sterimol/B4: 4.88421	Sterimol/L: 13.1366

Surface and Volume Properties
Accessible surface: 437.514	Positive charged surface: 189.126	Negative charged surface: 248.388	Volume: 216
Hydrophobic surface: 391.663	Hydrophilic surface: 45.851

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.