MMsINC Database Search


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MMsINC code: MMs02780993

Type: Neutral
Formula: C₂₂H₂₀ClFN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2cc(ccc2)C)CC(=O)Nc2ccccc2F)cc1

InChI:

InChI=1/C22H20ClFN2O3S/c1-16-5-4-6-17(13-16)14-26(30(28,29)19-11-9-18(23)10-12-19)15-22(27)25-21-8-3-2-7-20(21)24/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)=96.3379 kcal/mol

Physical Properties
Molecular Weight: 446.93 g/mol	logS: -6.56596	SlogP: 4.88352	Reactive groups: 0

Topological Properties
Globularity: 0.105344	Sterimol/B1: 2.45112	Sterimol/B2: 2.60816	Sterimol/B3: 5.22668
Sterimol/B4: 9.99037	Sterimol/L: 18.0741

Surface and Volume Properties
Accessible surface: 675.364	Positive charged surface: 342.049	Negative charged surface: 333.316	Volume: 396.375
Hydrophobic surface: 604.372	Hydrophilic surface: 70.992

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.