MMsINC Database Search


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MMsINC code: MMs01641263

Type: Neutral
Formula: C₁₆H₂₂ClNO₄S

SMILES:

Clc1cc(C)c(OCCCC(=O)NC2(CCS(=O)(=O)C2)C)cc1

InChI:

InChI=1/C16H22ClNO4S/c1-12-10-13(17)5-6-14(12)22-8-3-4-15(19)18-16(2)7-9-23(20,21)11-16/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.561 kcal/mol

Physical Properties
Molecular Weight: 359.874 g/mol	logS: -3.37527	SlogP: 2.50082	Reactive groups: 0

Topological Properties
Globularity: 0.0502332	Sterimol/B1: 2.00094	Sterimol/B2: 4.3113	Sterimol/B3: 4.45333
Sterimol/B4: 6.74445	Sterimol/L: 18.9032

Surface and Volume Properties
Accessible surface: 614.949	Positive charged surface: 341.714	Negative charged surface: 273.235	Volume: 322
Hydrophobic surface: 497.365	Hydrophilic surface: 117.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.