MMsINC Database Search


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

MMsINC code: MMs00619590

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₂S

SMILES:

Clc1ccc(OC)cc1NC(=S)NC(=O)c1ccccc1

InChI:

InChI=1/C15H13ClN2O2S/c1-20-11-7-8-12(16)13(9-11)17-15(21)18-14(19)10-5-3-2-4-6-10/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)=126.047 kcal/mol

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

Topological Properties
Globularity: 0.0206617	Sterimol/B1: 2.27926	Sterimol/B2: 2.4783	Sterimol/B3: 3.83719
Sterimol/B4: 7.32649	Sterimol/L: 17.0026

Surface and Volume Properties
Accessible surface: 546.154	Positive charged surface: 284.469	Negative charged surface: 261.685	Volume: 282.375
Hydrophobic surface: 433.327	Hydrophilic surface: 112.827

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.