MMsINC Database Search


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MMsINC code: MMs01198017

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂S

SMILES:

Clc1ccccc1C(=O)Nc1cc(ccc1)C1SCC(=O)N1c1ccccc1

InChI:

InChI=1/C22H17ClN2O2S/c23-19-12-5-4-11-18(19)21(27)24-16-8-6-7-15(13-16)22-25(20(26)14-28-22)17-9-2-1-3-10-17/h1-13,22H,14H2,(H,24,27)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.024 kcal/mol

Physical Properties
Molecular Weight: 408.909 g/mol	logS: -6.97461	SlogP: 5.4664	Reactive groups: 0

Topological Properties
Globularity: 0.0806859	Sterimol/B1: 2.55453	Sterimol/B2: 3.483	Sterimol/B3: 5.38226
Sterimol/B4: 8.67567	Sterimol/L: 17.4596

Surface and Volume Properties
Accessible surface: 639.573	Positive charged surface: 327.158	Negative charged surface: 312.416	Volume: 368.25
Hydrophobic surface: 534.371	Hydrophilic surface: 105.202

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