MMsINC Database Search


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MMsINC code: MMs01439021

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₂O₄S

SMILES:

Clc1cc(Cl)ccc1CCNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1

InChI:

InChI=1/C19H20Cl2N2O4S/c20-16-4-1-14(18(21)13-16)7-8-22-19(24)15-2-5-17(6-3-15)28(25,26)23-9-11-27-12-10-23/h1-6,13H,7-12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4861 kcal/mol

Physical Properties
Molecular Weight: 443.351 g/mol	logS: -5.034	SlogP: 2.98677	Reactive groups: 0

Topological Properties
Globularity: 0.0458133	Sterimol/B1: 2.29634	Sterimol/B2: 3.95851	Sterimol/B3: 4.59228
Sterimol/B4: 6.66378	Sterimol/L: 21.592

Surface and Volume Properties
Accessible surface: 681.662	Positive charged surface: 355.635	Negative charged surface: 326.028	Volume: 378.25
Hydrophobic surface: 573.462	Hydrophilic surface: 108.2

Pharmacophoric Properties
Hydrogen bond donors: 1	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.