MMsINC Database Search


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MMsINC code: MMs01636494

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S₂

SMILES:

s1cccc1CN(C(=O)c1ccccc1SCC(=O)NC(C)C)C

InChI:

InChI=1/C18H22N2O2S2/c1-13(2)19-17(21)12-24-16-9-5-4-8-15(16)18(22)20(3)11-14-7-6-10-23-14/h4-10,13H,11-12H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7599 kcal/mol

Physical Properties
Molecular Weight: 362.518 g/mol	logS: -4.84798	SlogP: 3.9034	Reactive groups: 0

Topological Properties
Globularity: 0.0545762	Sterimol/B1: 3.43882	Sterimol/B2: 3.80156	Sterimol/B3: 6.48416
Sterimol/B4: 6.54365	Sterimol/L: 15.7083

Surface and Volume Properties
Accessible surface: 623.282	Positive charged surface: 386.051	Negative charged surface: 237.231	Volume: 349
Hydrophobic surface: 494.577	Hydrophilic surface: 128.705

Pharmacophoric Properties
Hydrogen bond donors: 1	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.