MMsINC Database Search


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MMsINC code: MMs01479039

Type: Neutral
Formula: C₁₅H₁₇Cl₂NO₆S

SMILES:

Clc1cc(Cl)ccc1OCC(OCC(=O)N(C)C1CCS(=O)(=O)C1)=O

InChI:

InChI=1/C15H17Cl2NO6S/c1-18(11-4-5-25(21,22)9-11)14(19)7-24-15(20)8-23-13-3-2-10(16)6-12(13)17/h2-3,6,11H,4-5,7-9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6312 kcal/mol

Physical Properties
Molecular Weight: 410.274 g/mol	logS: -3.84037	SlogP: 1.5609	Reactive groups: 1

Topological Properties
Globularity: 0.0257163	Sterimol/B1: 3.08685	Sterimol/B2: 3.50924	Sterimol/B3: 3.66102
Sterimol/B4: 5.9758	Sterimol/L: 20.9803

Surface and Volume Properties
Accessible surface: 640.444	Positive charged surface: 306.618	Negative charged surface: 333.825	Volume: 328.625
Hydrophobic surface: 484.93	Hydrophilic surface: 155.514

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.