MMsINC Database Search


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MMsINC code: MMs02779167

Type: Neutral
Formula: C₁₇H₁₇IN₂O₅S

SMILES:

Ic1ccc(N(S(=O)(=O)C)CC(=O)Nc2ccccc2C(OC)=O)cc1

InChI:

InChI=1/C17H17IN2O5S/c1-25-17(22)14-5-3-4-6-15(14)19-16(21)11-20(26(2,23)24)13-9-7-12(18)8-10-13/h3-10H,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.519 kcal/mol

Physical Properties
Molecular Weight: 488.302 g/mol	logS: -4.66812	SlogP: 2.4825	Reactive groups: 0

Topological Properties
Globularity: 0.142356	Sterimol/B1: 3.28099	Sterimol/B2: 4.17732	Sterimol/B3: 5.96464
Sterimol/B4: 8.13062	Sterimol/L: 15.026

Surface and Volume Properties
Accessible surface: 634.94	Positive charged surface: 315.797	Negative charged surface: 319.143	Volume: 352.75
Hydrophobic surface: 513.064	Hydrophilic surface: 121.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.