MMsINC Database Search


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MMsINC code: MMs02292696

Type: Neutral
Formula: C₁₃H₁₁IO₂S

SMILES:

ICc1ccc(S(=O)(=O)c2ccccc2)cc1

InChI:

InChI=1/C13H11IO2S/c14-10-11-6-8-13(9-7-11)17(15,16)12-4-2-1-3-5-12/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4329 kcal/mol

Physical Properties
Molecular Weight: 358.199 g/mol	logS: -5.13126	SlogP: 3.7208	Reactive groups: 1

Topological Properties
Globularity: 0.139147	Sterimol/B1: 2.22488	Sterimol/B2: 3.61709	Sterimol/B3: 3.62006
Sterimol/B4: 5.57172	Sterimol/L: 14.8158

Surface and Volume Properties
Accessible surface: 481.36	Positive charged surface: 189.391	Negative charged surface: 291.969	Volume: 251.25
Hydrophobic surface: 424.77	Hydrophilic surface: 56.59

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.