MMsINC Database Search


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

MMsINC code: MMs00282567

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₄S

SMILES:

Clc1cc(ccc1OC)C(=O)NC(=S)Nc1ccc(cc1)C(OCCC)=O

InChI:

InChI=1/C19H19ClN2O4S/c1-3-10-26-18(24)12-4-7-14(8-5-12)21-19(27)22-17(23)13-6-9-16(25-2)15(20)11-13/h4-9,11H,3,10H2,1-2H3,(H2,21,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.116 kcal/mol

Physical Properties
Molecular Weight: 406.89 g/mol	logS: -6.51374	SlogP: 4.0422	Reactive groups: 0

Topological Properties
Globularity: 0.0110228	Sterimol/B1: 2.58533	Sterimol/B2: 3.54736	Sterimol/B3: 4.10435
Sterimol/B4: 4.87542	Sterimol/L: 24.3231

Surface and Volume Properties
Accessible surface: 686	Positive charged surface: 403.258	Negative charged surface: 282.741	Volume: 362
Hydrophobic surface: 512.595	Hydrophilic surface: 173.405

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.