MMsINC Database Search


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MMsINC code: MMs00208495

Type: Neutral
Formula: C₁₁H₉IN₂O₂S

SMILES:

Ic1ccc(S(=O)(=O)Nc2ncccc2)cc1

InChI:

InChI=1/C11H9IN2O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8763 kcal/mol

Physical Properties
Molecular Weight: 360.175 g/mol	logS: -3.09136	SlogP: 2.487	Reactive groups: 0

Topological Properties
Globularity: 0.14896	Sterimol/B1: 2.78422	Sterimol/B2: 4.55446	Sterimol/B3: 5.13291
Sterimol/B4: 5.28336	Sterimol/L: 12.9898

Surface and Volume Properties
Accessible surface: 459.871	Positive charged surface: 189.238	Negative charged surface: 270.633	Volume: 237.625
Hydrophobic surface: 369.954	Hydrophilic surface: 89.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.