MMsINC Database Search


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MMsINC code: MMs02750856

Type: Neutral
Formula: C₂₀H₁₈Cl₂O₆S

SMILES:

Clc1ccccc1OC(=O)CC1CS(=O)(=O)CC1CC(Oc1ccccc1Cl)=O

InChI:

InChI=1/C20H18Cl2O6S/c21-15-5-1-3-7-17(15)27-19(23)9-13-11-29(25,26)12-14(13)10-20(24)28-18-8-4-2-6-16(18)22/h1-8,13-14H,9-12H2/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.73 kcal/mol

Physical Properties
Molecular Weight: 457.33 g/mol	logS: -5.51663	SlogP: 3.9454	Reactive groups: 0

Topological Properties
Globularity: 0.0472109	Sterimol/B1: 2.99603	Sterimol/B2: 4.01805	Sterimol/B3: 4.45847
Sterimol/B4: 7.00381	Sterimol/L: 20.067

Surface and Volume Properties
Accessible surface: 686.776	Positive charged surface: 302.332	Negative charged surface: 384.444	Volume: 376.75
Hydrophobic surface: 570.585	Hydrophilic surface: 116.191

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.