MMsINC Database Search


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

MMsINC code: MMs01513874

Type: Neutral
Formula: C₁₇H₁₄ClN₃OS

SMILES:

Clc1ccc(nc1)NC(=O)CSc1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C17H14ClN3OS/c1-11-8-17(20-14-5-3-2-4-13(11)14)23-10-16(22)21-15-7-6-12(18)9-19-15/h2-9H,10H2,1H3,(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.206 kcal/mol

Physical Properties
Molecular Weight: 343.838 g/mol	logS: -5.56384	SlogP: 4.32242	Reactive groups: 0

Topological Properties
Globularity: 0.00398927	Sterimol/B1: 2.41096	Sterimol/B2: 2.50445	Sterimol/B3: 2.51868
Sterimol/B4: 7.63866	Sterimol/L: 19.1164

Surface and Volume Properties
Accessible surface: 586.742	Positive charged surface: 309.313	Negative charged surface: 272.119	Volume: 309.75
Hydrophobic surface: 473.086	Hydrophilic surface: 113.656

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.