MMsINC Database Search


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MMsINC code: MMs01369530

Type: Neutral
Formula: C₁₀H₈INO₂S₂

SMILES:

Ic1cc(NS(=O)(=O)c2sccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3329 kcal/mol

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

Topological Properties
Globularity: 0.304964	Sterimol/B1: 2.51823	Sterimol/B2: 3.42099	Sterimol/B3: 5.58122
Sterimol/B4: 6.61245	Sterimol/L: 11.2829

Surface and Volume Properties
Accessible surface: 450.184	Positive charged surface: 145.018	Negative charged surface: 305.167	Volume: 234.375
Hydrophobic surface: 367.087	Hydrophilic surface: 83.097

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.