MMsINC Database Search


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MMsINC code: MMs01226545

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂S

SMILES:

Clc1ccccc1C(=O)Nc1sc2cc(OCC)ccc2n1

InChI:

InChI=1/C16H13ClN2O2S/c1-2-21-10-7-8-13-14(9-10)22-16(18-13)19-15(20)11-5-3-4-6-12(11)17/h3-9H,2H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3929 kcal/mol

Physical Properties
Molecular Weight: 332.811 g/mol	logS: -5.7536	SlogP: 4.6007	Reactive groups: 0

Topological Properties
Globularity: 0.00350406	Sterimol/B1: 2.37599	Sterimol/B2: 2.37754	Sterimol/B3: 4.30142
Sterimol/B4: 5.04728	Sterimol/L: 19.5228

Surface and Volume Properties
Accessible surface: 558.498	Positive charged surface: 290.124	Negative charged surface: 268.373	Volume: 294
Hydrophobic surface: 470.088	Hydrophilic surface: 88.41

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.