MMsINC Database Search


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

MMsINC code: MMs01038578

Type: Neutral
Formula: C₁₉H₂₀ClNO₄S

SMILES:

Clc1ccccc1C(=O)N(Cc1cc(OC)ccc1)C1CCS(=O)(=O)C1

InChI:

InChI=1/C19H20ClNO4S/c1-25-16-6-4-5-14(11-16)12-21(15-9-10-26(23,24)13-15)19(22)17-7-2-3-8-18(17)20/h2-8,11,15H,9-10,12-13H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=218.779 kcal/mol

Physical Properties
Molecular Weight: 393.891 g/mol	logS: -4.43937	SlogP: 3.4445	Reactive groups: 0

Topological Properties
Globularity: 0.212957	Sterimol/B1: 2.13116	Sterimol/B2: 4.81766	Sterimol/B3: 6.25322
Sterimol/B4: 6.4513	Sterimol/L: 14.1612

Surface and Volume Properties
Accessible surface: 555.905	Positive charged surface: 315.825	Negative charged surface: 240.081	Volume: 342.125
Hydrophobic surface: 453.513	Hydrophilic surface: 102.392

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