MMsINC Database Search


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

MMsINC code: MMs00621449

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₂S

SMILES:

Clc1ccc(cc1)C(=O)NC(=S)Nc1ccc(cc1O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.952 kcal/mol

Physical Properties
Molecular Weight: 320.8 g/mol	logS: -5.66462	SlogP: 3.48082	Reactive groups: 0

Topological Properties
Globularity: 0.021886	Sterimol/B1: 2.71976	Sterimol/B2: 3.16893	Sterimol/B3: 3.31371
Sterimol/B4: 4.95662	Sterimol/L: 18.498

Surface and Volume Properties
Accessible surface: 546.977	Positive charged surface: 265.558	Negative charged surface: 281.418	Volume: 281.375
Hydrophobic surface: 394.334	Hydrophilic surface: 152.643

Pharmacophoric Properties
Hydrogen bond donors: 3	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.