MMsINC Database Search


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MMsINC code: MMs00167942

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S₂

SMILES:

s1c2c(nc1SC(C(=O)Nc1ccc(OCC)cc1)C)cccc2

InChI:

InChI=1/C18H18N2O2S2/c1-3-22-14-10-8-13(9-11-14)19-17(21)12(2)23-18-20-15-6-4-5-7-16(15)24-18/h4-12H,3H2,1-2H3,(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7936 kcal/mol

Physical Properties
Molecular Weight: 358.486 g/mol	logS: -6.39436	SlogP: 4.8143	Reactive groups: 0

Topological Properties
Globularity: 0.0136955	Sterimol/B1: 2.60543	Sterimol/B2: 3.65663	Sterimol/B3: 3.90136
Sterimol/B4: 4.07359	Sterimol/L: 22.0013

Surface and Volume Properties
Accessible surface: 618.541	Positive charged surface: 348.7	Negative charged surface: 269.841	Volume: 329.5
Hydrophobic surface: 467.061	Hydrophilic surface: 151.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.