MMsINC Database Search


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

MMsINC code: MMs01868669

Type: Neutral
Formula: C₁₈H₁₈ClN₃S

SMILES:

Clc1ccccc1-c1nnc(SCc2ccccc2C)n1CC

InChI:

InChI=1/C18H18ClN3S/c1-3-22-17(15-10-6-7-11-16(15)19)20-21-18(22)23-12-14-9-5-4-8-13(14)2/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9655 kcal/mol

Physical Properties
Molecular Weight: 343.882 g/mol	logS: -7.48951	SlogP: 5.75192	Reactive groups: 0

Topological Properties
Globularity: 0.0826387	Sterimol/B1: 2.03274	Sterimol/B2: 2.49396	Sterimol/B3: 6.50877
Sterimol/B4: 6.55323	Sterimol/L: 18.1329

Surface and Volume Properties
Accessible surface: 590.051	Positive charged surface: 308.687	Negative charged surface: 281.364	Volume: 325.625
Hydrophobic surface: 508.344	Hydrophilic surface: 81.707

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.