MMsINC Database Search


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MMsINC code: MMs02771956

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₆S

SMILES:

Clc1cc(C)c(OCC(=O)N)cc1S(=O)(=O)N1CCc2cc(OC)c(OC)cc2C1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.979 kcal/mol

Physical Properties
Molecular Weight: 454.931 g/mol	logS: -4.57467	SlogP: 2.54309	Reactive groups: 0

Topological Properties
Globularity: 0.052175	Sterimol/B1: 2.50827	Sterimol/B2: 3.84188	Sterimol/B3: 5.80564
Sterimol/B4: 8.1869	Sterimol/L: 18.7806

Surface and Volume Properties
Accessible surface: 691.638	Positive charged surface: 463.245	Negative charged surface: 228.393	Volume: 389.875
Hydrophobic surface: 504.153	Hydrophilic surface: 187.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.