MMsINC Database Search


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

MMsINC code: MMs02638022

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂S

SMILES:

Clc1c2c(cccc2)c(S(=O)(=O)Nc2cccnc2)cc1

InChI:

InChI=1/C15H11ClN2O2S/c16-14-7-8-15(13-6-2-1-5-12(13)14)21(19,20)18-11-4-3-9-17-10-11/h1-10,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6348 kcal/mol

Physical Properties
Molecular Weight: 318.784 g/mol	logS: -4.40075	SlogP: 3.689	Reactive groups: 0

Topological Properties
Globularity: 0.316148	Sterimol/B1: 2.53592	Sterimol/B2: 4.48009	Sterimol/B3: 4.80125
Sterimol/B4: 7.32236	Sterimol/L: 11.8128

Surface and Volume Properties
Accessible surface: 478.81	Positive charged surface: 234.068	Negative charged surface: 238.4	Volume: 267.875
Hydrophobic surface: 390.599	Hydrophilic surface: 88.211

Pharmacophoric Properties
Hydrogen bond donors: 1	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.