MMsINC Database Search


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MMsINC code: MMs00205594

Type: Neutral
Formula: C₂₁H₁₈ClFN₂O₃S

SMILES:

Clc1cc(C)c(N(S(=O)(=O)c2ccccc2)CC(=O)Nc2ccccc2F)cc1

InChI:

InChI=1/C21H18ClFN2O3S/c1-15-13-16(22)11-12-20(15)25(29(27,28)17-7-3-2-4-8-17)14-21(26)24-19-10-6-5-9-18(19)23/h2-13H,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.442 kcal/mol

Physical Properties
Molecular Weight: 432.903 g/mol	logS: -6.30847	SlogP: 4.62152	Reactive groups: 0

Topological Properties
Globularity: 0.100328	Sterimol/B1: 2.87872	Sterimol/B2: 5.62248	Sterimol/B3: 6.43968
Sterimol/B4: 7.04567	Sterimol/L: 16.8044

Surface and Volume Properties
Accessible surface: 636.684	Positive charged surface: 300.471	Negative charged surface: 336.213	Volume: 372.875
Hydrophobic surface: 563.245	Hydrophilic surface: 73.439

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.