MMsINC Database Search


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MMsINC code: MMs02782197

Type: Neutral
Formula: C₂₁H₁₈ClFN₂O₃S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)Nc2ccccc2F)cc1

InChI:

InChI=1/C21H18ClFN2O3S/c1-15-6-12-18(13-7-15)29(27,28)25(17-10-8-16(22)9-11-17)14-21(26)24-20-5-3-2-4-19(20)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)=103.394 kcal/mol

Physical Properties
Molecular Weight: 432.903 g/mol	logS: -6.62192	SlogP: 4.62152	Reactive groups: 0

Topological Properties
Globularity: 0.0709538	Sterimol/B1: 2.89619	Sterimol/B2: 3.63052	Sterimol/B3: 4.6322
Sterimol/B4: 10.283	Sterimol/L: 17.9283

Surface and Volume Properties
Accessible surface: 666.534	Positive charged surface: 318.918	Negative charged surface: 347.615	Volume: 375.625
Hydrophobic surface: 589.659	Hydrophilic surface: 76.875

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.