MMsINC Database Search


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MMsINC code: MMs02549666

Type: Neutral
Formula: C₁₄H₁₃Cl₂N₃S

SMILES:

ClC(Cl)=C\C=C(\CS\C(=N\C#N)\Nc1ccccc1)/C

InChI:

InChI=1/C14H13Cl2N3S/c1-11(7-8-13(15)16)9-20-14(18-10-17)19-12-5-3-2-4-6-12/h2-8H,9H2,1H3,(H,18,19)/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7411 kcal/mol

Physical Properties
Molecular Weight: 326.251 g/mol	logS: -5.84357	SlogP: 5.04298	Reactive groups: 0

Topological Properties
Globularity: 0.155463	Sterimol/B1: 2.85007	Sterimol/B2: 3.2517	Sterimol/B3: 6.48667
Sterimol/B4: 7.89453	Sterimol/L: 15.7916

Surface and Volume Properties
Accessible surface: 572.404	Positive charged surface: 237.639	Negative charged surface: 334.765	Volume: 290.25
Hydrophobic surface: 442.07	Hydrophilic surface: 130.334

Pharmacophoric Properties
Hydrogen bond donors: 1	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.