MMsINC Database Search


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MMsINC code: MMs02814131

Type: Neutral
Formula: C₁₈H₂₂ClNO₄S

SMILES:

Clc1ccc(NC(=O)C=2SCCOC=2C)cc1C(OCCCCC)=O

InChI:

InChI=1/C18H22ClNO4S/c1-3-4-5-8-24-18(22)14-11-13(6-7-15(14)19)20-17(21)16-12(2)23-9-10-25-16/h6-7,11H,3-5,8-10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3257 kcal/mol

Physical Properties
Molecular Weight: 383.896 g/mol	logS: -6.06827	SlogP: 4.6204	Reactive groups: 0

Topological Properties
Globularity: 0.0423119	Sterimol/B1: 2.84994	Sterimol/B2: 3.45323	Sterimol/B3: 4.39058
Sterimol/B4: 10.1443	Sterimol/L: 17.4319

Surface and Volume Properties
Accessible surface: 672.832	Positive charged surface: 438.077	Negative charged surface: 234.756	Volume: 348.5
Hydrophobic surface: 552.693	Hydrophilic surface: 120.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.