MMsINC Database Search


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MMsINC code: MMs00689723

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃S

SMILES:

Clc1ccccc1C(=O)NC(=S)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C16H15ClN2O3S/c1-21-10-7-8-14(22-2)13(9-10)18-16(23)19-15(20)11-5-3-4-6-12(11)17/h3-9H,1-2H3,(H2,18,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.587 kcal/mol

Physical Properties
Molecular Weight: 350.826 g/mol	logS: -5.65341	SlogP: 3.484	Reactive groups: 0

Topological Properties
Globularity: 0.0277624	Sterimol/B1: 2.54239	Sterimol/B2: 2.55854	Sterimol/B3: 4.12434
Sterimol/B4: 8.86077	Sterimol/L: 16.8119

Surface and Volume Properties
Accessible surface: 580.564	Positive charged surface: 350.108	Negative charged surface: 230.456	Volume: 306.75
Hydrophobic surface: 468.118	Hydrophilic surface: 112.446

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

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Ions/Tautomers related molecules: no related molecules available.