MMsINC Database Search


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MMsINC code: MMs00706961

Type: Neutral
Formula: C₁₈H₁₈N₂OS

SMILES:

S(CCC)C1=Nc2c(cccc2)C(=O)N1c1cc(ccc1)C

InChI:

InChI=1/C18H18N2OS/c1-3-11-22-18-19-16-10-5-4-9-15(16)17(21)20(18)14-8-6-7-13(2)12-14/h4-10,12H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0723 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -5.96006	SlogP: 4.78612	Reactive groups: 0

Topological Properties
Globularity: 0.124615	Sterimol/B1: 2.56111	Sterimol/B2: 3.8691	Sterimol/B3: 4.4824
Sterimol/B4: 11.3552	Sterimol/L: 13.9835

Surface and Volume Properties
Accessible surface: 576.225	Positive charged surface: 353.319	Negative charged surface: 222.906	Volume: 306.25
Hydrophobic surface: 496.099	Hydrophilic surface: 80.126

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.