MMsINC Database Search


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MMsINC code: MMs01493398

Type: Neutral
Formula: C₁₉H₂₀ClNO₆S

SMILES:

Clc1ccc(OCCOC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1

InChI:

InChI=1/C19H20ClNO6S/c20-16-3-5-17(6-4-16)26-13-14-27-19(22)15-1-7-18(8-2-15)28(23,24)21-9-11-25-12-10-21/h1-8H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5665 kcal/mol

Physical Properties
Molecular Weight: 425.889 g/mol	logS: -4.55066	SlogP: 2.5967	Reactive groups: 0

Topological Properties
Globularity: 0.0390732	Sterimol/B1: 2.58573	Sterimol/B2: 3.16253	Sterimol/B3: 4.57413
Sterimol/B4: 8.54093	Sterimol/L: 19.6832

Surface and Volume Properties
Accessible surface: 687.241	Positive charged surface: 403.606	Negative charged surface: 283.635	Volume: 367.5
Hydrophobic surface: 579.612	Hydrophilic surface: 107.629

Pharmacophoric Properties
Hydrogen bond donors: 0	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.