MMsINC Database Search


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MMsINC code: MMs02670629

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂S

SMILES:

Clc1ccc(cc1)-c1ccc(S(=O)(=O)Nc2ccncc2)cc1

InChI:

InChI=1/C17H13ClN2O2S/c18-15-5-1-13(2-6-15)14-3-7-17(8-4-14)23(21,22)20-16-9-11-19-12-10-16/h1-12H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8002 kcal/mol

Physical Properties
Molecular Weight: 344.822 g/mol	logS: -4.94925	SlogP: 4.2028	Reactive groups: 0

Topological Properties
Globularity: 0.0854858	Sterimol/B1: 2.80033	Sterimol/B2: 4.32622	Sterimol/B3: 4.87428
Sterimol/B4: 5.45318	Sterimol/L: 16.1405

Surface and Volume Properties
Accessible surface: 548.782	Positive charged surface: 263.868	Negative charged surface: 274.092	Volume: 299
Hydrophobic surface: 449.458	Hydrophilic surface: 99.324

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.