MMsINC Database Search


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MMsINC code: MMs02175519

Type: Neutral
Formula: C₁₈H₁₄N₂S₂

SMILES:

S(Cc1ccccc1)C(SCc1ccccc1)=C(C#N)C#N

InChI:

InChI=1/C18H14N2S2/c19-11-17(12-20)18(21-13-15-7-3-1-4-8-15)22-14-16-9-5-2-6-10-16/h1-10H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0017 kcal/mol

Physical Properties
Molecular Weight: 322.456 g/mol	logS: -6.50176	SlogP: 5.64477	Reactive groups: 0

Topological Properties
Globularity: 0.0294279	Sterimol/B1: 2.69393	Sterimol/B2: 3.1686	Sterimol/B3: 3.32753
Sterimol/B4: 8.37175	Sterimol/L: 16.2253

Surface and Volume Properties
Accessible surface: 586.977	Positive charged surface: 287.816	Negative charged surface: 299.16	Volume: 315.375
Hydrophobic surface: 401.109	Hydrophilic surface: 185.868

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.