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MMsINC code: MMs03431303

Type: Neutral
Formula: C₁₇H₂₄N₂OS₂

SMILES:

S(C(=S)C/1CCC\C\1=N\CCNC(C)c1ccccc1O)C

InChI:

InChI=1/C17H24N2OS2/c1-12(13-6-3-4-9-16(13)20)18-10-11-19-15-8-5-7-14(15)17(21)22-2/h3-4,6,9,12,14,18,20H,5,7-8,10-11H2,1-2H3/b19-15-/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2362 kcal/mol

Physical Properties
Molecular Weight: 336.524 g/mol	logS: -4.34001	SlogP: 4.0698	Reactive groups: 0

Topological Properties
Globularity: 0.102358	Sterimol/B1: 2.39035	Sterimol/B2: 2.98263	Sterimol/B3: 5.68874
Sterimol/B4: 8.064	Sterimol/L: 15.2196

Surface and Volume Properties
Accessible surface: 607.555	Positive charged surface: 372.608	Negative charged surface: 234.947	Volume: 332.875
Hydrophobic surface: 460.948	Hydrophilic surface: 146.607

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03431305
PUBCHEM-ZINC05890194