MMsINC Database Search


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MMsINC code: MMs01503131

Type: Neutral
Formula: C₂₀H₂₀ClNO₆S

SMILES:

Clc1ccc(OC(=O)\C=C\c2cc(S(=O)(=O)N3CCOCC3)c(OC)cc2)cc1

InChI:

InChI=1/C20H20ClNO6S/c1-26-18-8-2-15(3-9-20(23)28-17-6-4-16(21)5-7-17)14-19(18)29(24,25)22-10-12-27-13-11-22/h2-9,14H,10-13H2,1H3/b9-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.14 kcal/mol

Physical Properties
Molecular Weight: 437.9 g/mol	logS: -4.99447	SlogP: 2.9883	Reactive groups: 0

Topological Properties
Globularity: 0.0407942	Sterimol/B1: 2.21742	Sterimol/B2: 3.45275	Sterimol/B3: 4.51733
Sterimol/B4: 8.63918	Sterimol/L: 21.4027

Surface and Volume Properties
Accessible surface: 686.579	Positive charged surface: 391.032	Negative charged surface: 295.547	Volume: 377.375
Hydrophobic surface: 581.879	Hydrophilic surface: 104.7

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.