MMsINC Database Search


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MMsINC code: MMs01272897

Type: Neutral
Formula: C₁₉H₂₂Cl₂N₂O₄S

SMILES:

Clc1cc(Cl)ccc1CCNC(=O)CCNS(=O)(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C19H22Cl2N2O4S/c1-2-27-16-5-7-17(8-6-16)28(25,26)23-12-10-19(24)22-11-9-14-3-4-15(20)13-18(14)21/h3-8,13,23H,2,9-12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2091 kcal/mol

Physical Properties
Molecular Weight: 445.367 g/mol	logS: -4.95289	SlogP: 3.41937	Reactive groups: 0

Topological Properties
Globularity: 0.0379887	Sterimol/B1: 2.34023	Sterimol/B2: 4.07792	Sterimol/B3: 4.1794
Sterimol/B4: 10.0493	Sterimol/L: 20.6153

Surface and Volume Properties
Accessible surface: 727.206	Positive charged surface: 374.789	Negative charged surface: 352.417	Volume: 388.25
Hydrophobic surface: 565.938	Hydrophilic surface: 161.268

Pharmacophoric Properties
Hydrogen bond donors: 2	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.