MMsINC Database Search


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MMsINC code: MMs02171548

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₂S₂

SMILES:

Clc1cccc(Cl)c1CSc1nc(ccn1)\C=C\c1sccc1C

InChI:

InChI=1/C18H14Cl2N2S2/c1-12-8-10-23-17(12)6-5-13-7-9-21-18(22-13)24-11-14-15(19)3-2-4-16(14)20/h2-10H,11H2,1H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3938 kcal/mol

Physical Properties
Molecular Weight: 393.362 g/mol	logS: -7.5147	SlogP: 6.88242	Reactive groups: 0

Topological Properties
Globularity: 0.0382756	Sterimol/B1: 2.29337	Sterimol/B2: 4.74369	Sterimol/B3: 4.74715
Sterimol/B4: 8.58434	Sterimol/L: 18.937

Surface and Volume Properties
Accessible surface: 640.804	Positive charged surface: 279.672	Negative charged surface: 361.132	Volume: 346.625
Hydrophobic surface: 581.582	Hydrophilic surface: 59.222

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.