MMsINC Database Search


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

MMsINC code: MMs02767524

Type: Neutral
Formula: C₁₉H₁₂ClN₃OS

SMILES:

Clc1nc2c(cc1C1=NC(=S)NC(=C1)c1ccccc1O)cccc2

InChI:

InChI=1/C19H12ClN3OS/c20-18-13(9-11-5-1-3-7-14(11)21-18)16-10-15(22-19(25)23-16)12-6-2-4-8-17(12)24/h1-10,24H,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3332 kcal/mol

Physical Properties
Molecular Weight: 365.844 g/mol	logS: -7.0083	SlogP: 4.3121	Reactive groups: 0

Topological Properties
Globularity: 0.0405923	Sterimol/B1: 2.50376	Sterimol/B2: 3.52379	Sterimol/B3: 3.60512
Sterimol/B4: 9.22869	Sterimol/L: 16.1135

Surface and Volume Properties
Accessible surface: 586.656	Positive charged surface: 267.723	Negative charged surface: 314.475	Volume: 321
Hydrophobic surface: 410.838	Hydrophilic surface: 175.818

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.