MMsINC Database Search


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MMsINC code: MMs00165621

Type: Neutral
Formula: C₁₇H₁₆ClIN₂O₃S

SMILES:

Ic1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1

InChI:

InChI=1/C17H16ClIN2O3S/c18-16-8-7-14(25(23,24)21-9-1-2-10-21)11-15(16)17(22)20-13-5-3-12(19)4-6-13/h3-8,11H,1-2,9-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0653 kcal/mol

Physical Properties
Molecular Weight: 490.749 g/mol	logS: -5.54662	SlogP: 3.9814	Reactive groups: 0

Topological Properties
Globularity: 0.092284	Sterimol/B1: 2.6542	Sterimol/B2: 4.75535	Sterimol/B3: 5.40705
Sterimol/B4: 6.06415	Sterimol/L: 17.7064

Surface and Volume Properties
Accessible surface: 629.507	Positive charged surface: 290.693	Negative charged surface: 338.815	Volume: 347.625
Hydrophobic surface: 545.065	Hydrophilic surface: 84.442

Pharmacophoric Properties
Hydrogen bond donors: 1	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.