MMsINC Database Search


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MMsINC code: MMs01413262

Type: Neutral
Formula: C₁₉H₂₀ClNO₅S

SMILES:

Clc1ccc(OCCOC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2)cc1

InChI:

InChI=1/C19H20ClNO5S/c20-16-6-8-17(9-7-16)25-12-13-26-19(22)15-4-3-5-18(14-15)27(23,24)21-10-1-2-11-21/h3-9,14H,1-2,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6264 kcal/mol

Physical Properties
Molecular Weight: 409.89 g/mol	logS: -4.81156	SlogP: 3.3603	Reactive groups: 0

Topological Properties
Globularity: 0.0755611	Sterimol/B1: 2.35393	Sterimol/B2: 4.44334	Sterimol/B3: 4.97655
Sterimol/B4: 6.82708	Sterimol/L: 20.2138

Surface and Volume Properties
Accessible surface: 678.924	Positive charged surface: 384.191	Negative charged surface: 294.734	Volume: 358.625
Hydrophobic surface: 580.879	Hydrophilic surface: 98.045

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.