MMsINC Database Search


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

MMsINC code: MMs00082275

Type: Neutral
Formula: C₁₄H₉ClN₂S

SMILES:

Clc1ccc(cc1)-c1nc(sc1)-c1cccnc1

InChI:

InChI=1/C14H9ClN2S/c15-12-5-3-10(4-6-12)13-9-18-14(17-13)11-2-1-7-16-8-11/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5273 kcal/mol

Physical Properties
Molecular Weight: 272.759 g/mol	logS: -4.8115	SlogP: 4.5255	Reactive groups: 0

Topological Properties
Globularity: 4.80739e-07	Sterimol/B1: 2.17944	Sterimol/B2: 2.19056	Sterimol/B3: 4.42995
Sterimol/B4: 4.47897	Sterimol/L: 15.9476

Surface and Volume Properties
Accessible surface: 473.207	Positive charged surface: 223.638	Negative charged surface: 249.569	Volume: 244
Hydrophobic surface: 446.496	Hydrophilic surface: 26.711

Pharmacophoric Properties
Hydrogen bond donors: 0	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.