MMsINC Database Search


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MMsINC code: MMs00591875

Type: Neutral
Formula: C₁₈H₁₄N₂OS₂

SMILES:

S\1c2c(N/C/1=C(/C(=O)CSc1ccc(cc1)C)\C#N)cccc2

InChI:

InChI=1/C18H14N2OS2/c1-12-6-8-13(9-7-12)22-11-16(21)14(10-19)18-20-15-4-2-3-5-17(15)23-18/h2-9,20H,11H2,1H3/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5619 kcal/mol

Physical Properties
Molecular Weight: 338.455 g/mol	logS: -6.39117	SlogP: 4.6092	Reactive groups: 1

Topological Properties
Globularity: 0.00315471	Sterimol/B1: 2.37672	Sterimol/B2: 2.51221	Sterimol/B3: 4.68273
Sterimol/B4: 5.09178	Sterimol/L: 19.8615

Surface and Volume Properties
Accessible surface: 595.273	Positive charged surface: 291.444	Negative charged surface: 303.829	Volume: 314.875
Hydrophobic surface: 414.207	Hydrophilic surface: 181.066

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.