MMsINC Database Search


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

MMsINC code: MMs00080525

Type: Neutral
Formula: C₁₄H₁₅ClN₂OS

SMILES:

Clc1c2c(sc1C(=O)N1CCN(CC1)C)cccc2

InChI:

InChI=1/C14H15ClN2OS/c1-16-6-8-17(9-7-16)14(18)13-12(15)10-4-2-3-5-11(10)19-13/h2-5H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3682 kcal/mol

Physical Properties
Molecular Weight: 294.806 g/mol	logS: -3.85939	SlogP: 2.9423	Reactive groups: 0

Topological Properties
Globularity: 0.0742234	Sterimol/B1: 2.52188	Sterimol/B2: 2.5705	Sterimol/B3: 4.51873
Sterimol/B4: 5.96225	Sterimol/L: 15.0113

Surface and Volume Properties
Accessible surface: 496.272	Positive charged surface: 309.929	Negative charged surface: 180.775	Volume: 266.75
Hydrophobic surface: 466.716	Hydrophilic surface: 29.556

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

MMs00080526
ASINEX-ZINC00132837