MMsINC Database Search


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MMsINC code: MMs00958187

Type: Neutral
Formula: C₂₂H₂₄N₂OS₂

SMILES:

S1N(C(=S)C2=C1C(N(c1c2cccc1)CC)(C)C)c1ccc(OCC)cc1

InChI:

InChI=1/C22H24N2OS2/c1-5-23-18-10-8-7-9-17(18)19-20(22(23,3)4)27-24(21(19)26)15-11-13-16(14-12-15)25-6-2/h7-14H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.045 kcal/mol

Physical Properties
Molecular Weight: 396.579 g/mol	logS: -7.75291	SlogP: 5.9107	Reactive groups: 0

Topological Properties
Globularity: 0.0715073	Sterimol/B1: 2.56171	Sterimol/B2: 4.78971	Sterimol/B3: 5.98105
Sterimol/B4: 6.21445	Sterimol/L: 18.4312

Surface and Volume Properties
Accessible surface: 650.459	Positive charged surface: 384.436	Negative charged surface: 266.023	Volume: 379.625
Hydrophobic surface: 513.552	Hydrophilic surface: 136.907

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.