MMsINC Database Search


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MMsINC code: MMs00687337

Type: Neutral
Formula: C₂₀H₁₆N₂OS₂

SMILES:

S1\C(=C\c2c3c(n(c2)C)cccc3)\C(=O)N(Cc2ccccc2)C1=S

InChI:

InChI=1/C20H16N2OS2/c1-21-13-15(16-9-5-6-10-17(16)21)11-18-19(23)22(20(24)25-18)12-14-7-3-2-4-8-14/h2-11,13H,12H2,1H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7689 kcal/mol

Physical Properties
Molecular Weight: 364.493 g/mol	logS: -6.18976	SlogP: 5.2053	Reactive groups: 0

Topological Properties
Globularity: 0.180846	Sterimol/B1: 2.06111	Sterimol/B2: 4.97545	Sterimol/B3: 5.49228
Sterimol/B4: 7.45193	Sterimol/L: 15.3129

Surface and Volume Properties
Accessible surface: 594.303	Positive charged surface: 306.508	Negative charged surface: 282.593	Volume: 339.75
Hydrophobic surface: 464.586	Hydrophilic surface: 129.717

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.