MMsINC Database Search


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MMsINC code: MMs01600414

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S₂

SMILES:

s1c2c(nc1SCC(=O)N(Cc1ccccc1OC)C)cccc2

InChI:

InChI=1/C18H18N2O2S2/c1-20(11-13-7-3-5-9-15(13)22-2)17(21)12-23-18-19-14-8-4-6-10-16(14)24-18/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.259 kcal/mol

Physical Properties
Molecular Weight: 358.486 g/mol	logS: -5.57799	SlogP: 4.322	Reactive groups: 0

Topological Properties
Globularity: 0.0587751	Sterimol/B1: 2.15925	Sterimol/B2: 3.32616	Sterimol/B3: 4.58898
Sterimol/B4: 7.60054	Sterimol/L: 17.6343

Surface and Volume Properties
Accessible surface: 600.72	Positive charged surface: 374.188	Negative charged surface: 226.532	Volume: 332.5
Hydrophobic surface: 508.478	Hydrophilic surface: 92.242

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.