MMsINC Database Search


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

MMsINC code: MMs01951290

Type: Neutral
Formula: C₁₉H₁₇Cl₂N₃S

SMILES:

Clc1cccc(Cl)c1CSc1nnc(n1CC=C)-c1ccc(cc1)C

InChI:

InChI=1/C19H17Cl2N3S/c1-3-11-24-18(14-9-7-13(2)8-10-14)22-23-19(24)25-12-15-16(20)5-4-6-17(15)21/h3-10H,1,11-12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5332 kcal/mol

Physical Properties
Molecular Weight: 390.338 g/mol	logS: -8.39282	SlogP: 6.57142	Reactive groups: 0

Topological Properties
Globularity: 0.0401801	Sterimol/B1: 3.98973	Sterimol/B2: 4.16079	Sterimol/B3: 4.71428
Sterimol/B4: 6.04855	Sterimol/L: 19.0957

Surface and Volume Properties
Accessible surface: 638.87	Positive charged surface: 298.078	Negative charged surface: 340.792	Volume: 353.125
Hydrophobic surface: 529.847	Hydrophilic surface: 109.023

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.