MMsINC Database Search


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MMsINC code: MMs00145836

Type: Neutral
Formula: C₁₇H₁₉IN₂O₄S

SMILES:

Ic1ccc(NC(=O)CN(S(=O)(=O)C)c2cc(ccc2OC)C)cc1

InChI:

InChI=1/C17H19IN2O4S/c1-12-4-9-16(24-2)15(10-12)20(25(3,22)23)11-17(21)19-14-7-5-13(18)6-8-14/h4-10H,11H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.803 kcal/mol

Physical Properties
Molecular Weight: 474.319 g/mol	logS: -4.81069	SlogP: 3.01292	Reactive groups: 0

Topological Properties
Globularity: 0.187997	Sterimol/B1: 2.51338	Sterimol/B2: 3.56431	Sterimol/B3: 6.26594
Sterimol/B4: 6.73181	Sterimol/L: 17.0037

Surface and Volume Properties
Accessible surface: 630.837	Positive charged surface: 337.334	Negative charged surface: 293.503	Volume: 353.125
Hydrophobic surface: 549.255	Hydrophilic surface: 81.582

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.