MMsINC Database Search


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MMsINC code: MMs00882589

Type: Neutral
Formula: C₁₅H₁₈N₂S₂

SMILES:

S(CCSCc1ccccc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C15H18N2S2/c1-12-10-13(2)17-15(16-12)19-9-8-18-11-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4558 kcal/mol

Physical Properties
Molecular Weight: 290.455 g/mol	logS: -5.29744	SlogP: 4.38534	Reactive groups: 0

Topological Properties
Globularity: 0.035215	Sterimol/B1: 1.98951	Sterimol/B2: 3.61713	Sterimol/B3: 3.6188
Sterimol/B4: 6.92223	Sterimol/L: 18.607

Surface and Volume Properties
Accessible surface: 577.626	Positive charged surface: 352.613	Negative charged surface: 225.013	Volume: 290.5
Hydrophobic surface: 482.781	Hydrophilic surface: 94.845

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.