MMsINC Database Search


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MMsINC code: MMs00371326

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)\N=C(\Nc2ccccc2)/c2ccccc2C)cc1

InChI:

InChI=1/C20H17ClN2O2S/c1-15-7-5-6-10-19(15)20(22-17-8-3-2-4-9-17)23-26(24,25)18-13-11-16(21)12-14-18/h2-14H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.259 kcal/mol

Physical Properties
Molecular Weight: 384.887 g/mol	logS: -6.7048	SlogP: 4.89602	Reactive groups: 0

Topological Properties
Globularity: 0.100132	Sterimol/B1: 3.50849	Sterimol/B2: 3.98475	Sterimol/B3: 4.0999
Sterimol/B4: 7.1173	Sterimol/L: 16.8588

Surface and Volume Properties
Accessible surface: 606.315	Positive charged surface: 285.231	Negative charged surface: 321.085	Volume: 340.625
Hydrophobic surface: 545.66	Hydrophilic surface: 60.655

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.