MMsINC Database Search


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MMsINC code: MMs02559160

Type: Neutral
Formula: C₁₆H₁₂INO₂S

SMILES:

Ic1ccc(NS(=O)(=O)c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C16H12INO2S/c17-13-8-10-14(11-9-13)18-21(19,20)16-7-3-5-12-4-1-2-6-15(12)16/h1-11,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5953 kcal/mol

Physical Properties
Molecular Weight: 409.247 g/mol	logS: -5.91612	SlogP: 4.2452	Reactive groups: 0

Topological Properties
Globularity: 0.300182	Sterimol/B1: 3.14203	Sterimol/B2: 4.49807	Sterimol/B3: 5.88848
Sterimol/B4: 6.56118	Sterimol/L: 13.5459

Surface and Volume Properties
Accessible surface: 516.344	Positive charged surface: 206.841	Negative charged surface: 303.021	Volume: 289.875
Hydrophobic surface: 443.959	Hydrophilic surface: 72.385

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.