MMsINC Database Search


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MMsINC code: MMs02688933

Type: Neutral
Formula: C₁₃H₁₆ClNO₂S

SMILES:

Clc1ccc(SCCC(=O)N2CCOCC2)cc1

InChI:

InChI=1/C13H16ClNO2S/c14-11-1-3-12(4-2-11)18-10-5-13(16)15-6-8-17-9-7-15/h1-4H,5-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8275 kcal/mol

Physical Properties
Molecular Weight: 285.795 g/mol	logS: -3.38055	SlogP: 2.681	Reactive groups: 0

Topological Properties
Globularity: 0.0266147	Sterimol/B1: 2.56355	Sterimol/B2: 3.00531	Sterimol/B3: 3.01301
Sterimol/B4: 5.33253	Sterimol/L: 16.8403

Surface and Volume Properties
Accessible surface: 513.319	Positive charged surface: 312.027	Negative charged surface: 201.292	Volume: 258.125
Hydrophobic surface: 436.209	Hydrophilic surface: 77.11

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.