MMsINC Database Search


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MMsINC code: MMs02830894

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₄S

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)c(C)c1C

InChI:

InChI=1/C20H25ClN2O4S/c1-5-23(6-2)28(25,26)17-9-7-16(8-10-17)22-20(24)13-27-19-12-11-18(21)14(3)15(19)4/h7-12H,5-6,13H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0843 kcal/mol

Physical Properties
Molecular Weight: 424.949 g/mol	logS: -5.0549	SlogP: 4.00484	Reactive groups: 0

Topological Properties
Globularity: 0.0296117	Sterimol/B1: 2.42476	Sterimol/B2: 2.65445	Sterimol/B3: 5.07871
Sterimol/B4: 6.34921	Sterimol/L: 21.0681

Surface and Volume Properties
Accessible surface: 695.214	Positive charged surface: 400.68	Negative charged surface: 294.535	Volume: 388.375
Hydrophobic surface: 555.508	Hydrophilic surface: 139.706

Pharmacophoric Properties
Hydrogen bond donors: 1	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.