MMsINC Database Search


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MMsINC code: MMs01609937

Type: Neutral
Formula: C₁₅H₁₅ClN₂OS

SMILES:

Clc1ccccc1N1CCN(CC1)C(=O)c1sccc1

InChI:

InChI=1/C15H15ClN2OS/c16-12-4-1-2-5-13(12)17-7-9-18(10-8-17)15(19)14-6-3-11-20-14/h1-6,11H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.726 kcal/mol

Physical Properties
Molecular Weight: 306.817 g/mol	logS: -3.83657	SlogP: 3.3639	Reactive groups: 0

Topological Properties
Globularity: 0.118096	Sterimol/B1: 2.28065	Sterimol/B2: 2.37653	Sterimol/B3: 5.71817
Sterimol/B4: 5.75966	Sterimol/L: 14.8998

Surface and Volume Properties
Accessible surface: 513.3	Positive charged surface: 269.269	Negative charged surface: 244.031	Volume: 277.125
Hydrophobic surface: 467.996	Hydrophilic surface: 45.304

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.