MMsINC Database Search


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MMsINC code: MMs02779210

Type: Neutral
Formula: C₁₇H₁₇IN₂O₄S

SMILES:

Ic1ccc(N(S(=O)(=O)C)CC(=O)Nc2cc(ccc2)C(=O)C)cc1

InChI:

InChI=1/C17H17IN2O4S/c1-12(21)13-4-3-5-15(10-13)19-17(22)11-20(25(2,23)24)16-8-6-14(18)7-9-16/h3-10H,11H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8681 kcal/mol

Physical Properties
Molecular Weight: 472.303 g/mol	logS: -4.59866	SlogP: 2.8985	Reactive groups: 0

Topological Properties
Globularity: 0.164851	Sterimol/B1: 3.73464	Sterimol/B2: 4.82907	Sterimol/B3: 6.29774
Sterimol/B4: 6.42447	Sterimol/L: 16.0248

Surface and Volume Properties
Accessible surface: 620.009	Positive charged surface: 277.37	Negative charged surface: 342.639	Volume: 345
Hydrophobic surface: 481.47	Hydrophilic surface: 138.539

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.