MMsINC Database Search


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MMsINC code: MMs01395244

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₃S

SMILES:

Clc1cc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)C)ccc1

InChI:

InChI=1/C22H21ClN2O3S/c1-25(29(27,28)20-14-8-13-19(23)15-20)16-21(26)24-22(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-15,22H,16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1149 kcal/mol

Physical Properties
Molecular Weight: 428.94 g/mol	logS: -5.7411	SlogP: 3.9618	Reactive groups: 0

Topological Properties
Globularity: 0.0833531	Sterimol/B1: 3.34434	Sterimol/B2: 4.10349	Sterimol/B3: 4.2366
Sterimol/B4: 8.30148	Sterimol/L: 17.3419

Surface and Volume Properties
Accessible surface: 695.768	Positive charged surface: 348.862	Negative charged surface: 346.907	Volume: 391.875
Hydrophobic surface: 618.173	Hydrophilic surface: 77.595

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.