MMsINC Database Search


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

MMsINC code: MMs00920252

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂S

SMILES:

Clc1cccc(NC(=O)c2noc(c2)-c2sccc2)c1C

InChI:

InChI=1/C15H11ClN2O2S/c1-9-10(16)4-2-5-11(9)17-15(19)12-8-13(20-18-12)14-6-3-7-21-14/h2-8H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9502 kcal/mol

Physical Properties
Molecular Weight: 318.784 g/mol	logS: -5.06663	SlogP: 4.61722	Reactive groups: 0

Topological Properties
Globularity: 0.0114292	Sterimol/B1: 2.01099	Sterimol/B2: 2.51307	Sterimol/B3: 2.82975
Sterimol/B4: 6.65939	Sterimol/L: 17.7013

Surface and Volume Properties
Accessible surface: 530.531	Positive charged surface: 226.993	Negative charged surface: 303.538	Volume: 274.125
Hydrophobic surface: 465.366	Hydrophilic surface: 65.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.