MMsINC Database Search


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MMsINC code: MMs02772054

Type: Neutral
Formula: C₁₃H₁₂INO₂S₂

SMILES:

Ic1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1

InChI:

InChI=1/C13H12INO2S2/c1-18-12-6-8-13(9-7-12)19(16,17)15-11-4-2-10(14)3-5-11/h2-9,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8947 kcal/mol

Physical Properties
Molecular Weight: 405.28 g/mol	logS: -5.05964	SlogP: 3.8139	Reactive groups: 0

Topological Properties
Globularity: 0.127817	Sterimol/B1: 3.11036	Sterimol/B2: 4.24717	Sterimol/B3: 5.03196
Sterimol/B4: 6.47405	Sterimol/L: 14.501

Surface and Volume Properties
Accessible surface: 518.431	Positive charged surface: 210.047	Negative charged surface: 308.383	Volume: 281.75
Hydrophobic surface: 392.566	Hydrophilic surface: 125.865

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.