MMsINC Database Search


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MMsINC code: MMs01124213

Type: Neutral
Formula: C₂₂H₁₈ClNO₂S

SMILES:

Clc1ccc(cc1)C(=O)N1CCSC1c1cc(Oc2ccccc2)ccc1

InChI:

InChI=1/C22H18ClNO2S/c23-18-11-9-16(10-12-18)21(25)24-13-14-27-22(24)17-5-4-8-20(15-17)26-19-6-2-1-3-7-19/h1-12,15,22H,13-14H2/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.029 kcal/mol

Physical Properties
Molecular Weight: 395.91 g/mol	logS: -6.73137	SlogP: 6.1156	Reactive groups: 0

Topological Properties
Globularity: 0.0755116	Sterimol/B1: 3.53429	Sterimol/B2: 4.23507	Sterimol/B3: 4.47716
Sterimol/B4: 5.07969	Sterimol/L: 19.624

Surface and Volume Properties
Accessible surface: 642.341	Positive charged surface: 321.542	Negative charged surface: 320.799	Volume: 363.125
Hydrophobic surface: 577.266	Hydrophilic surface: 65.075

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.