MMsINC Database Search


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MMsINC code: MMs02780500

Type: Neutral
Formula: C₁₄H₁₄INO₂S

SMILES:

Ic1ccc(S(=O)(=O)NCCc2ccccc2)cc1

InChI:

InChI=1/C14H14INO2S/c15-13-6-8-14(9-7-13)19(17,18)16-11-10-12-4-2-1-3-5-12/h1-9,16H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9978 kcal/mol

Physical Properties
Molecular Weight: 387.241 g/mol	logS: -4.04375	SlogP: 2.81217	Reactive groups: 0

Topological Properties
Globularity: 0.11237	Sterimol/B1: 3.5735	Sterimol/B2: 3.71098	Sterimol/B3: 4.56247
Sterimol/B4: 6.33988	Sterimol/L: 14.5913

Surface and Volume Properties
Accessible surface: 538.084	Positive charged surface: 228.634	Negative charged surface: 309.45	Volume: 277.875
Hydrophobic surface: 456.051	Hydrophilic surface: 82.033

Pharmacophoric Properties
Hydrogen bond donors: 1	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.