MMsINC Database Search


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MMsINC code: MMs01759763

Type: Neutral
Formula: C₁₇H₁₉IN₂O₃S

SMILES:

Ic1cc(ccc1)C(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1

InChI:

InChI=1/C17H19IN2O3S/c1-17(2,3)20-24(22,23)15-9-7-14(8-10-15)19-16(21)12-5-4-6-13(18)11-12/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)=72.4868 kcal/mol

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

Topological Properties
Globularity: 0.0570227	Sterimol/B1: 3.22975	Sterimol/B2: 4.72402	Sterimol/B3: 5.20569
Sterimol/B4: 5.61317	Sterimol/L: 17.5747

Surface and Volume Properties
Accessible surface: 610.345	Positive charged surface: 286.666	Negative charged surface: 323.679	Volume: 338.75
Hydrophobic surface: 456.367	Hydrophilic surface: 153.978

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.