MMsINC Database Search


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MMsINC code: MMs02724765

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄S

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(cc3C)C)cc2)cc1

InChI:

InChI=1/C22H21ClN2O4S/c1-15-3-12-21(16(2)13-15)25-30(27,28)20-10-6-18(7-11-20)24-22(26)14-29-19-8-4-17(23)5-9-19/h3-13,25H,14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.176 kcal/mol

Physical Properties
Molecular Weight: 444.939 g/mol	logS: -6.46221	SlogP: 4.77514	Reactive groups: 0

Topological Properties
Globularity: 0.0560761	Sterimol/B1: 1.99194	Sterimol/B2: 4.33602	Sterimol/B3: 4.64133
Sterimol/B4: 9.22524	Sterimol/L: 21.1231

Surface and Volume Properties
Accessible surface: 719.394	Positive charged surface: 364.231	Negative charged surface: 355.163	Volume: 396.125
Hydrophobic surface: 589.225	Hydrophilic surface: 130.169

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.