MMsINC Database Search


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MMsINC code: MMs00440955

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₄S

SMILES:

Clc1cc2-c3c(S(=O)(=O)N(c2cc1)CC(=O)NCCCOC)cccc3

InChI:

InChI=1/C18H19ClN2O4S/c1-25-10-4-9-20-18(22)12-21-16-8-7-13(19)11-15(16)14-5-2-3-6-17(14)26(21,23)24/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1713 kcal/mol

Physical Properties
Molecular Weight: 394.879 g/mol	logS: -5.15445	SlogP: 2.6684	Reactive groups: 0

Topological Properties
Globularity: 0.0241327	Sterimol/B1: 3.53074	Sterimol/B2: 3.56605	Sterimol/B3: 4.83464
Sterimol/B4: 7.16526	Sterimol/L: 19.7668

Surface and Volume Properties
Accessible surface: 632.741	Positive charged surface: 360.4	Negative charged surface: 262.853	Volume: 343.75
Hydrophobic surface: 524.367	Hydrophilic surface: 108.374

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.