MMsINC Database Search


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MMsINC code: MMs00678097

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S₂

SMILES:

S1\C(=C/c2ccccc2OCC)\C(=O)N(Cc2cccnc2)C1=S

InChI:

InChI=1/C18H16N2O2S2/c1-2-22-15-8-4-3-7-14(15)10-16-17(21)20(18(23)24-16)12-13-6-5-9-19-11-13/h3-11H,2,12H2,1H3/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2122 kcal/mol

Physical Properties
Molecular Weight: 356.47 g/mol	logS: -5.1253	SlogP: 4.1481	Reactive groups: 0

Topological Properties
Globularity: 0.0594706	Sterimol/B1: 1.969	Sterimol/B2: 3.77271	Sterimol/B3: 3.81497
Sterimol/B4: 8.76505	Sterimol/L: 15.1576

Surface and Volume Properties
Accessible surface: 591.579	Positive charged surface: 343.419	Negative charged surface: 248.16	Volume: 327
Hydrophobic surface: 423.793	Hydrophilic surface: 167.786

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.