MMsINC Database Search


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MMsINC code: MMs03210394

Type: Neutral
Formula: C₁₉H₂₆N₂S₂

SMILES:

S(C(C)C)c1cc(ccc1N)Cc1cc(SC(C)C)c(N)cc1

InChI:

InChI=1/C19H26N2S2/c1-12(2)22-18-10-14(5-7-16(18)20)9-15-6-8-17(21)19(11-15)23-13(3)4/h5-8,10-13H,9,20-21H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.673 kcal/mol

Physical Properties
Molecular Weight: 346.563 g/mol	logS: -6.29466	SlogP: 5.44277	Reactive groups: 0

Topological Properties
Globularity: 0.156648	Sterimol/B1: 2.62933	Sterimol/B2: 3.60963	Sterimol/B3: 4.76884
Sterimol/B4: 7.65221	Sterimol/L: 13.1576

Surface and Volume Properties
Accessible surface: 601.409	Positive charged surface: 392.51	Negative charged surface: 208.899	Volume: 353.75
Hydrophobic surface: 377.462	Hydrophilic surface: 223.947

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.