MMsINC Database Search


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MMsINC code: MMs01610848

Type: Neutral
Formula: C₁₂H₁₀INOS

SMILES:

Ic1ccc(cc1)C(=O)NCc1sccc1

InChI:

InChI=1/C12H10INOS/c13-10-5-3-9(4-6-10)12(15)14-8-11-2-1-7-16-11/h1-7H,8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8922 kcal/mol

Physical Properties
Molecular Weight: 343.188 g/mol	logS: -4.0971	SlogP: 3.5491	Reactive groups: 0

Topological Properties
Globularity: 0.0412945	Sterimol/B1: 2.78738	Sterimol/B2: 3.6628	Sterimol/B3: 4.4275
Sterimol/B4: 5.05273	Sterimol/L: 15.5165

Surface and Volume Properties
Accessible surface: 482.844	Positive charged surface: 189.956	Negative charged surface: 292.887	Volume: 240.375
Hydrophobic surface: 433.616	Hydrophilic surface: 49.228

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