MMsINC Database Search


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MMsINC code: MMs02780685

Type: Neutral
Formula: C₁₂H₁₁IN₂O₂S

SMILES:

Ic1ccc(S(=O)(=O)NCc2ccncc2)cc1

InChI:

InChI=1/C12H11IN2O2S/c13-11-1-3-12(4-2-11)18(16,17)15-9-10-5-7-14-8-6-10/h1-8,15H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6946 kcal/mol

Physical Properties
Molecular Weight: 374.202 g/mol	logS: -2.72414	SlogP: 2.4311	Reactive groups: 0

Topological Properties
Globularity: 0.119861	Sterimol/B1: 2.79331	Sterimol/B2: 4.44607	Sterimol/B3: 4.59269
Sterimol/B4: 5.2151	Sterimol/L: 15.3273

Surface and Volume Properties
Accessible surface: 500.185	Positive charged surface: 238.191	Negative charged surface: 261.994	Volume: 257
Hydrophobic surface: 400.156	Hydrophilic surface: 100.029

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.