MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00420601

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₃S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)NC(CC)C)cc1

InChI:

InChI=1/C19H23ClN2O3S/c1-4-15(3)21-19(23)13-22(17-9-7-16(20)8-10-17)26(24,25)18-11-5-14(2)6-12-18/h5-12,15H,4,13H2,1-3H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.465 kcal/mol

Physical Properties
Molecular Weight: 394.923 g/mol	logS: -5.35927	SlogP: 3.75842	Reactive groups: 0

Topological Properties
Globularity: 0.226515	Sterimol/B1: 3.54193	Sterimol/B2: 6.17656	Sterimol/B3: 6.18151
Sterimol/B4: 8.18718	Sterimol/L: 12.5214

Surface and Volume Properties
Accessible surface: 621.826	Positive charged surface: 336.038	Negative charged surface: 285.789	Volume: 365.625
Hydrophobic surface: 503.225	Hydrophilic surface: 118.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.