MMsINC Database Search


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MMsINC code: MMs02786685

Type: Neutral
Formula: C₂₂H₂₀ClFN₂O₃S

SMILES:

Clc1ccc(cc1)CNC(=O)CN(S(=O)(=O)c1ccc(F)cc1)c1ccc(cc1)C

InChI:

InChI=1/C22H20ClFN2O3S/c1-16-2-10-20(11-3-16)26(30(28,29)21-12-8-19(24)9-13-21)15-22(27)25-14-17-4-6-18(23)7-5-17/h2-13H,14-15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.494 kcal/mol

Physical Properties
Molecular Weight: 446.93 g/mol	logS: -6.56596	SlogP: 4.56562	Reactive groups: 0

Topological Properties
Globularity: 0.0848102	Sterimol/B1: 2.25429	Sterimol/B2: 3.24117	Sterimol/B3: 4.68513
Sterimol/B4: 11.5883	Sterimol/L: 18.1974

Surface and Volume Properties
Accessible surface: 710.742	Positive charged surface: 351.304	Negative charged surface: 359.438	Volume: 393.125
Hydrophobic surface: 620.909	Hydrophilic surface: 89.833

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.