MMsINC Database Search


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MMsINC code: MMs03465277

Type: Neutral
Formula: C₂₀H₂₄ClNO₄S

SMILES:

Clc1ccc(NC(=O)C=2SCCOC=2CC)cc1C(OC1CCCCC1)=O

InChI:

InChI=1/C20H24ClNO4S/c1-2-17-18(27-11-10-25-17)19(23)22-13-8-9-16(21)15(12-13)20(24)26-14-6-4-3-5-7-14/h8-9,12,14H,2-7,10-11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8323 kcal/mol

Physical Properties
Molecular Weight: 409.934 g/mol	logS: -6.18176	SlogP: 5.153	Reactive groups: 0

Topological Properties
Globularity: 0.0920989	Sterimol/B1: 2.27393	Sterimol/B2: 4.55308	Sterimol/B3: 6.63716
Sterimol/B4: 7.03441	Sterimol/L: 16.9894

Surface and Volume Properties
Accessible surface: 681.795	Positive charged surface: 436.745	Negative charged surface: 245.05	Volume: 372.25
Hydrophobic surface: 561.889	Hydrophilic surface: 119.906

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.