MMsINC Database Search


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MMsINC code: MMs02777527

Type: Neutral
Formula: C₁₇H₁₉IN₂O₃S

SMILES:

Ic1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1

InChI:

InChI=1/C17H19IN2O3S/c1-17(2,3)20-24(22,23)13-10-8-12(9-11-13)19-16(21)14-6-4-5-7-15(14)18/h4-11,20H,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7833 kcal/mol

Physical Properties
Molecular Weight: 458.32 g/mol	logS: -5.166	SlogP: 3.6203	Reactive groups: 0

Topological Properties
Globularity: 0.0572826	Sterimol/B1: 3.25313	Sterimol/B2: 3.52783	Sterimol/B3: 4.71629
Sterimol/B4: 6.14764	Sterimol/L: 17.5637

Surface and Volume Properties
Accessible surface: 599.665	Positive charged surface: 296.47	Negative charged surface: 303.195	Volume: 336.625
Hydrophobic surface: 459.562	Hydrophilic surface: 140.103

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.