MMsINC Database Search


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MMsINC code: MMs02709159

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂S

SMILES:

Clc1cc(c(nc1)-c1ccc(nc1)C)-c1ccc(S(=O)(=O)C)cc1

InChI:

InChI=1/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.281 kcal/mol

Physical Properties
Molecular Weight: 358.849 g/mol	logS: -4.87853	SlogP: 4.17592	Reactive groups: 0

Topological Properties
Globularity: 0.0865425	Sterimol/B1: 1.969	Sterimol/B2: 3.01897	Sterimol/B3: 3.76989
Sterimol/B4: 12.199	Sterimol/L: 13.6484

Surface and Volume Properties
Accessible surface: 577.297	Positive charged surface: 295.287	Negative charged surface: 275.542	Volume: 314.75
Hydrophobic surface: 488.958	Hydrophilic surface: 88.339

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.