MMsINC Database Search


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MMsINC code: MMs01441640

Type: Neutral
Formula: C₁₉H₂₂ClNO₅S

SMILES:

Clc1ccc(OCCOC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1

InChI:

InChI=1/C19H22ClNO5S/c1-3-21(4-2)27(23,24)18-11-5-15(6-12-18)19(22)26-14-13-25-17-9-7-16(20)8-10-17/h5-12H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6326 kcal/mol

Physical Properties
Molecular Weight: 411.906 g/mol	logS: -4.9136	SlogP: 3.6063	Reactive groups: 0

Topological Properties
Globularity: 0.0399094	Sterimol/B1: 2.68277	Sterimol/B2: 3.04159	Sterimol/B3: 4.94223
Sterimol/B4: 7.70577	Sterimol/L: 20.0443

Surface and Volume Properties
Accessible surface: 681.595	Positive charged surface: 374.151	Negative charged surface: 307.444	Volume: 368.875
Hydrophobic surface: 546.066	Hydrophilic surface: 135.529

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.