MMsINC Database Search


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MMsINC code: MMs03871219

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂S

SMILES:

Clc1ccc(cc1)CN(S(=O)(=O)c1ccccc1)c1ccncc1

InChI:

InChI=1/C18H15ClN2O2S/c19-16-8-6-15(7-9-16)14-21(17-10-12-20-13-11-17)24(22,23)18-4-2-1-3-5-18/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6432 kcal/mol

Physical Properties
Molecular Weight: 358.849 g/mol	logS: -4.36635	SlogP: 4.3969	Reactive groups: 0

Topological Properties
Globularity: 0.125244	Sterimol/B1: 3.04165	Sterimol/B2: 3.63823	Sterimol/B3: 4.48558
Sterimol/B4: 7.23952	Sterimol/L: 15.9135

Surface and Volume Properties
Accessible surface: 561.465	Positive charged surface: 299.791	Negative charged surface: 261.674	Volume: 318.75
Hydrophobic surface: 502.416	Hydrophilic surface: 59.049

Pharmacophoric Properties
Hydrogen bond donors: 0	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.