MMsINC Database Search


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MMsINC code: MMs00850382

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂S

SMILES:

Clc1ccccc1CNS(=O)(=O)c1c2ncccc2ccc1

InChI:

InChI=1/C16H13ClN2O2S/c17-14-8-2-1-5-13(14)11-19-22(20,21)15-9-3-6-12-7-4-10-18-16(12)15/h1-10,19H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7148 kcal/mol

Physical Properties
Molecular Weight: 332.811 g/mol	logS: -4.31359	SlogP: 3.6331	Reactive groups: 0

Topological Properties
Globularity: 0.138096	Sterimol/B1: 3.94423	Sterimol/B2: 5.03413	Sterimol/B3: 5.03863
Sterimol/B4: 5.51103	Sterimol/L: 14.2124

Surface and Volume Properties
Accessible surface: 525.287	Positive charged surface: 239.819	Negative charged surface: 280.511	Volume: 285.875
Hydrophobic surface: 443.166	Hydrophilic surface: 82.121

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.