MMsINC Database Search


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

MMsINC code: MMs01840568

Type: Neutral
Formula: C₁₉H₁₅ClN₄OS

SMILES:

Clc1cc(ccc1)CSc1nnc(n1Cc1occc1)-c1ncccc1

InChI:

InChI=1/C19H15ClN4OS/c20-15-6-3-5-14(11-15)13-26-19-23-22-18(17-8-1-2-9-21-17)24(19)12-16-7-4-10-25-16/h1-11H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0685 kcal/mol

Physical Properties
Molecular Weight: 382.875 g/mol	logS: -6.91851	SlogP: 5.4599	Reactive groups: 0

Topological Properties
Globularity: 0.0571534	Sterimol/B1: 2.26021	Sterimol/B2: 2.723	Sterimol/B3: 4.9565
Sterimol/B4: 8.32885	Sterimol/L: 18.0793

Surface and Volume Properties
Accessible surface: 630.543	Positive charged surface: 320.631	Negative charged surface: 309.912	Volume: 345.125
Hydrophobic surface: 549.094	Hydrophilic surface: 81.449

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.