MMsINC Database Search


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MMsINC code: MMs03299300

Type: Neutral
Formula: C₁₅H₂₀N₂S₂

SMILES:

S1c2c(N(CN(C)C3CCCCC3)C1=S)cccc2

InChI:

InChI=1/C15H20N2S2/c1-16(12-7-3-2-4-8-12)11-17-13-9-5-6-10-14(13)19-15(17)18/h5-6,9-10,12H,2-4,7-8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.281 kcal/mol

Physical Properties
Molecular Weight: 292.471 g/mol	logS: -4.6579	SlogP: 4.1056	Reactive groups: 0

Topological Properties
Globularity: 0.100926	Sterimol/B1: 2.46202	Sterimol/B2: 4.24845	Sterimol/B3: 4.2898
Sterimol/B4: 6.62159	Sterimol/L: 14.1876

Surface and Volume Properties
Accessible surface: 499.196	Positive charged surface: 300.955	Negative charged surface: 198.241	Volume: 282.25
Hydrophobic surface: 386.991	Hydrophilic surface: 112.205

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.