MMsINC Database Search


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MMsINC code: MMs01253239

Type: Neutral
Formula: C₂₀H₂₂ClNO₃S

SMILES:

Clc1ccc(SCCC(OCC(=O)Nc2ccc(cc2)C(C)C)=O)cc1

InChI:

InChI=1/C20H22ClNO3S/c1-14(2)15-3-7-17(8-4-15)22-19(23)13-25-20(24)11-12-26-18-9-5-16(21)6-10-18/h3-10,14H,11-13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3325 kcal/mol

Physical Properties
Molecular Weight: 391.919 g/mol	logS: -6.93145	SlogP: 5.1275	Reactive groups: 1

Topological Properties
Globularity: 0.013213	Sterimol/B1: 2.501	Sterimol/B2: 3.66755	Sterimol/B3: 4.17095
Sterimol/B4: 4.27179	Sterimol/L: 24.5325

Surface and Volume Properties
Accessible surface: 709.15	Positive charged surface: 391.728	Negative charged surface: 317.422	Volume: 367
Hydrophobic surface: 546.878	Hydrophilic surface: 162.272

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.