MMsINC Database Search


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MMsINC code: MMs02976087

Type: Neutral
Formula: C₂₄H₂₂ClNO₂S

SMILES:

Clc1ccc(SCCNC(=O)\C(=C/c2ccc(OC)cc2)\c2ccccc2)cc1

InChI:

InChI=1/C24H22ClNO2S/c1-28-21-11-7-18(8-12-21)17-23(19-5-3-2-4-6-19)24(27)26-15-16-29-22-13-9-20(25)10-14-22/h2-14,17H,15-16H2,1H3,(H,26,27)/b23-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.388 kcal/mol

Physical Properties
Molecular Weight: 423.964 g/mol	logS: -7.41473	SlogP: 5.7977	Reactive groups: 0

Topological Properties
Globularity: 0.0347712	Sterimol/B1: 2.44237	Sterimol/B2: 3.12963	Sterimol/B3: 3.63361
Sterimol/B4: 10.7662	Sterimol/L: 20.8122

Surface and Volume Properties
Accessible surface: 738.121	Positive charged surface: 411.263	Negative charged surface: 326.858	Volume: 404.125
Hydrophobic surface: 675.557	Hydrophilic surface: 62.564

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.