MMsINC Database Search


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MMsINC code: MMs02781064

Type: Neutral
Formula: C₁₄H₁₃IN₂O₃S

SMILES:

Ic1cc(NS(=O)(=O)c2ccc(NC(=O)C)cc2)ccc1

InChI:

InChI=1/C14H13IN2O3S/c1-10(18)16-12-5-7-14(8-6-12)21(19,20)17-13-4-2-3-11(15)9-13/h2-9,17H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0334 kcal/mol

Physical Properties
Molecular Weight: 416.239 g/mol	logS: -4.24769	SlogP: 3.0504	Reactive groups: 0

Topological Properties
Globularity: 0.139301	Sterimol/B1: 4.09909	Sterimol/B2: 4.20701	Sterimol/B3: 4.78801
Sterimol/B4: 6.59895	Sterimol/L: 13.9941

Surface and Volume Properties
Accessible surface: 542.483	Positive charged surface: 241.964	Negative charged surface: 300.519	Volume: 291
Hydrophobic surface: 409.86	Hydrophilic surface: 132.623

Pharmacophoric Properties
Hydrogen bond donors: 2	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.