MMsINC Database Search


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

MMsINC code: MMs01492759

Type: Neutral
Formula: C₁₄H₁₃ClN₂OS

SMILES:

Clc1ncccc1NC(=O)CSCc1ccccc1

InChI:

InChI=1/C14H13ClN2OS/c15-14-12(7-4-8-16-14)17-13(18)10-19-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6318 kcal/mol

Physical Properties
Molecular Weight: 292.79 g/mol	logS: -4.13416	SlogP: 3.8733	Reactive groups: 0

Topological Properties
Globularity: 0.0479608	Sterimol/B1: 3.28612	Sterimol/B2: 3.4616	Sterimol/B3: 3.99775
Sterimol/B4: 5.74879	Sterimol/L: 17.2746

Surface and Volume Properties
Accessible surface: 532.021	Positive charged surface: 285.018	Negative charged surface: 247.003	Volume: 268.25
Hydrophobic surface: 437.789	Hydrophilic surface: 94.232

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.