MMsINC Database Search


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MMsINC code: MMs00418566

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₃S

SMILES:

Clc1ccc(nc1)NS(=O)(=O)c1cc(C(C)(C)C)c(OC)cc1

InChI:

InChI=1/C16H19ClN2O3S/c1-16(2,3)13-9-12(6-7-14(13)22-4)23(20,21)19-15-8-5-11(17)10-18-15/h5-10H,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6167 kcal/mol

Physical Properties
Molecular Weight: 354.858 g/mol	logS: -4.59064	SlogP: 3.8419	Reactive groups: 0

Topological Properties
Globularity: 0.14739	Sterimol/B1: 2.42093	Sterimol/B2: 3.47682	Sterimol/B3: 5.06762
Sterimol/B4: 7.74569	Sterimol/L: 14.482

Surface and Volume Properties
Accessible surface: 570.996	Positive charged surface: 322.731	Negative charged surface: 248.265	Volume: 313
Hydrophobic surface: 424.273	Hydrophilic surface: 146.723

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.