MMsINC Database Search


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MMsINC code: MMs01867390

Type: Neutral
Formula: C₁₈H₁₄Cl₃N₃S

SMILES:

Clc1cccc(Cl)c1CSc1nnc(n1CC=C)-c1cc(Cl)ccc1

InChI:

InChI=1/C18H14Cl3N3S/c1-2-9-24-17(12-5-3-6-13(19)10-12)22-23-18(24)25-11-14-15(20)7-4-8-16(14)21/h2-8,10H,1,9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3837 kcal/mol

Physical Properties
Molecular Weight: 410.756 g/mol	logS: -8.65319	SlogP: 6.9164	Reactive groups: 0

Topological Properties
Globularity: 0.0483937	Sterimol/B1: 2.27305	Sterimol/B2: 4.24325	Sterimol/B3: 4.63331
Sterimol/B4: 7.82326	Sterimol/L: 18.1744

Surface and Volume Properties
Accessible surface: 628.845	Positive charged surface: 249.269	Negative charged surface: 379.576	Volume: 351.25
Hydrophobic surface: 523.526	Hydrophilic surface: 105.319

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

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Ions/Tautomers related molecules: no related molecules available.