MMsINC Database Search


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MMsINC code: MMs02782549

Type: Neutral
Formula: C₂₁H₁₈ClFN₂O₃S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccccc2)CC(=O)Nc2ccc(F)cc2)ccc1C

InChI:

InChI=1/C21H18ClFN2O3S/c1-15-7-12-18(13-20(15)22)25(29(27,28)19-5-3-2-4-6-19)14-21(26)24-17-10-8-16(23)9-11-17/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)=96.9802 kcal/mol

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

Topological Properties
Globularity: 0.116314	Sterimol/B1: 2.08124	Sterimol/B2: 4.38796	Sterimol/B3: 4.4433
Sterimol/B4: 11.6219	Sterimol/L: 16.8327

Surface and Volume Properties
Accessible surface: 669.087	Positive charged surface: 321.797	Negative charged surface: 347.29	Volume: 376.375
Hydrophobic surface: 589.743	Hydrophilic surface: 79.344

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.