MMsINC Database Search


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

MMsINC code: MMs00619254

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₂S

SMILES:

Clc1cc(ccc1)C(=O)NC(=S)Nc1cc(OC)ccc1

InChI:

InChI=1/C15H13ClN2O2S/c1-20-13-7-3-6-12(9-13)17-15(21)18-14(19)10-4-2-5-11(16)8-10/h2-9H,1H3,(H2,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.751 kcal/mol

Physical Properties
Molecular Weight: 320.8 g/mol	logS: -5.60303	SlogP: 3.4754	Reactive groups: 0

Topological Properties
Globularity: 0.0202633	Sterimol/B1: 2.12074	Sterimol/B2: 3.72043	Sterimol/B3: 4.1416
Sterimol/B4: 5.18282	Sterimol/L: 17.8069

Surface and Volume Properties
Accessible surface: 543.422	Positive charged surface: 284.482	Negative charged surface: 258.94	Volume: 280.25
Hydrophobic surface: 426.158	Hydrophilic surface: 117.264

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.