MMsINC Database Search


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MMsINC code: MMs01994057

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃S

SMILES:

Clc1cc2c(ncc(S(=O)(=O)c3ccc(cc3)C)c2N2CCOCC2)cc1

InChI:

InChI=1/C20H19ClN2O3S/c1-14-2-5-16(6-3-14)27(24,25)19-13-22-18-7-4-15(21)12-17(18)20(19)23-8-10-26-11-9-23/h2-7,12-13H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.436 kcal/mol

Physical Properties
Molecular Weight: 402.902 g/mol	logS: -5.36507	SlogP: 3.86602	Reactive groups: 0

Topological Properties
Globularity: 0.214216	Sterimol/B1: 2.69921	Sterimol/B2: 5.08664	Sterimol/B3: 5.37601
Sterimol/B4: 6.49511	Sterimol/L: 14.8074

Surface and Volume Properties
Accessible surface: 570.267	Positive charged surface: 313.949	Negative charged surface: 253.159	Volume: 349.125
Hydrophobic surface: 477.018	Hydrophilic surface: 93.249

Pharmacophoric Properties
Hydrogen bond donors: 0	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.