MMsINC Database Search


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MMsINC code: MMs01474926

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₆S

SMILES:

Clc1cc(C(OCC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)=O)c(OC)cc1

InChI:

InChI=1/C20H23ClN2O6S/c1-4-23(5-2)30(26,27)16-9-7-15(8-10-16)22-19(24)13-29-20(25)17-12-14(21)6-11-18(17)28-3/h6-12H,4-5,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9114 kcal/mol

Physical Properties
Molecular Weight: 454.931 g/mol	logS: -5.11569	SlogP: 3.1746	Reactive groups: 0

Topological Properties
Globularity: 0.0269469	Sterimol/B1: 2.40681	Sterimol/B2: 2.73998	Sterimol/B3: 5.0198
Sterimol/B4: 8.19629	Sterimol/L: 20.8224

Surface and Volume Properties
Accessible surface: 726.892	Positive charged surface: 430.171	Negative charged surface: 296.72	Volume: 400.25
Hydrophobic surface: 548.004	Hydrophilic surface: 178.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.