MMsINC Database Search


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MMsINC code: MMs00769696

Type: Neutral
Formula: C₂₀H₂₃ClO₄S

SMILES:

Clc1ccc(OCC(OC(=O)c2ccccc2)CS(=O)CCCC)cc1

InChI:

InChI=1/C20H23ClO4S/c1-2-3-13-26(23)15-19(14-24-18-11-9-17(21)10-12-18)25-20(22)16-7-5-4-6-8-16/h4-12,19H,2-3,13-15H2,1H3/t19-,26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3263 kcal/mol

Physical Properties
Molecular Weight: 394.919 g/mol	logS: -5.65047	SlogP: 4.4932	Reactive groups: 0

Topological Properties
Globularity: 0.0555742	Sterimol/B1: 3.62509	Sterimol/B2: 4.01769	Sterimol/B3: 5.17992
Sterimol/B4: 8.61899	Sterimol/L: 19.705

Surface and Volume Properties
Accessible surface: 698.307	Positive charged surface: 402.451	Negative charged surface: 295.856	Volume: 369.125
Hydrophobic surface: 625.384	Hydrophilic surface: 72.923

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.