MMsINC Database Search


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MMsINC code: MMs01629119

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)c2ccc(cc2)CSC)ccc1

InChI:

InChI=1/C19H22N2O4S2/c1-26-14-15-5-7-16(8-6-15)19(22)20-17-3-2-4-18(13-17)27(23,24)21-9-11-25-12-10-21/h2-8,13H,9-12,14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2211 kcal/mol

Physical Properties
Molecular Weight: 406.527 g/mol	logS: -4.52535	SlogP: 3.0892	Reactive groups: 0

Topological Properties
Globularity: 0.0226664	Sterimol/B1: 3.28178	Sterimol/B2: 3.38429	Sterimol/B3: 3.6622
Sterimol/B4: 7.63147	Sterimol/L: 20.8803

Surface and Volume Properties
Accessible surface: 670.774	Positive charged surface: 409.651	Negative charged surface: 261.123	Volume: 367.625
Hydrophobic surface: 523.889	Hydrophilic surface: 146.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.