MMsINC Database Search


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MMsINC code: MMs02154040

Type: Neutral
Formula: C₁₂H₉ClINO₂S

SMILES:

Ic1ccccc1S(=O)(=O)Nc1ccc(Cl)cc1

InChI:

InChI=1/C12H9ClINO2S/c13-9-5-7-10(8-6-9)15-18(16,17)12-4-2-1-3-11(12)14/h1-8,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4672 kcal/mol

Physical Properties
Molecular Weight: 393.632 g/mol	logS: -4.77253	SlogP: 3.7454	Reactive groups: 0

Topological Properties
Globularity: 0.321799	Sterimol/B1: 2.82779	Sterimol/B2: 3.64389	Sterimol/B3: 4.69985
Sterimol/B4: 6.56663	Sterimol/L: 11.7617

Surface and Volume Properties
Accessible surface: 471.492	Positive charged surface: 164.979	Negative charged surface: 306.513	Volume: 255.25
Hydrophobic surface: 403.884	Hydrophilic surface: 67.608

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.