MMsINC Database Search


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MMsINC code: MMs00903182

Type: Neutral
Formula: C₂₂H₂₀ClFN₂O₄S

SMILES:

Clc1ccccc1CNS(=O)(=O)c1cc(ccc1F)C(=O)Nc1ccccc1OCC

InChI:

InChI=1/C22H20ClFN2O4S/c1-2-30-20-10-6-5-9-19(20)26-22(27)15-11-12-18(24)21(13-15)31(28,29)25-14-16-7-3-4-8-17(16)23/h3-13,25H,2,14H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5362 kcal/mol

Physical Properties
Molecular Weight: 462.929 g/mol	logS: -6.36761	SlogP: 4.875	Reactive groups: 0

Topological Properties
Globularity: 0.0507034	Sterimol/B1: 2.17317	Sterimol/B2: 3.94753	Sterimol/B3: 4.10532
Sterimol/B4: 8.75243	Sterimol/L: 19.8202

Surface and Volume Properties
Accessible surface: 717.103	Positive charged surface: 365.733	Negative charged surface: 351.37	Volume: 397.25
Hydrophobic surface: 578.404	Hydrophilic surface: 138.699

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.