MMsINC Database Search


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

MMsINC code: MMs01950965

Type: Neutral
Formula: C₁₉H₁₈ClN₃S

SMILES:

Clc1ccc(cc1)-c1nnc(SC\C=C\c2ccccc2)n1CC

InChI:

InChI=1/C19H18ClN3S/c1-2-23-18(16-10-12-17(20)13-11-16)21-22-19(23)24-14-6-9-15-7-4-3-5-8-15/h3-13H,2,14H2,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1694 kcal/mol

Physical Properties
Molecular Weight: 355.893 g/mol	logS: -7.52141	SlogP: 5.6903	Reactive groups: 0

Topological Properties
Globularity: 0.0332838	Sterimol/B1: 2.53302	Sterimol/B2: 3.15545	Sterimol/B3: 4.2554
Sterimol/B4: 6.62716	Sterimol/L: 21.613

Surface and Volume Properties
Accessible surface: 632.763	Positive charged surface: 314.958	Negative charged surface: 317.805	Volume: 336.875
Hydrophobic surface: 530.292	Hydrophilic surface: 102.471

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.