MMsINC Database Search


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MMsINC code: MMs00196017

Type: Neutral
Formula: C₁₀H₈INO₂S₂

SMILES:

Ic1ccc(NS(=O)(=O)c2sccc2)cc1

InChI:

InChI=1/C10H8INO2S2/c11-8-3-5-9(6-4-8)12-16(13,14)10-2-1-7-15-10/h1-7,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3626 kcal/mol

Physical Properties
Molecular Weight: 365.215 g/mol	logS: -4.00325	SlogP: 3.1535	Reactive groups: 0

Topological Properties
Globularity: 0.18108	Sterimol/B1: 2.54648	Sterimol/B2: 3.52627	Sterimol/B3: 4.27824
Sterimol/B4: 6.37649	Sterimol/L: 12.7471

Surface and Volume Properties
Accessible surface: 455.012	Positive charged surface: 157.585	Negative charged surface: 297.428	Volume: 232.875
Hydrophobic surface: 368.979	Hydrophilic surface: 86.033

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.