MMsINC Database Search


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MMsINC code: MMs03151456

Type: Neutral
Formula: C₁₈H₁₉NOS

SMILES:

S(CCC)C1N(Cc2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C18H19NOS/c1-2-12-21-18-16-11-7-6-10-15(16)17(20)19(18)13-14-8-4-3-5-9-14/h3-11,18H,2,12-13H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6477 kcal/mol

Physical Properties
Molecular Weight: 297.422 g/mol	logS: -4.71691	SlogP: 4.8463	Reactive groups: 0

Topological Properties
Globularity: 0.116548	Sterimol/B1: 2.16684	Sterimol/B2: 3.26381	Sterimol/B3: 4.16019
Sterimol/B4: 9.51491	Sterimol/L: 14.4556

Surface and Volume Properties
Accessible surface: 547.571	Positive charged surface: 321.611	Negative charged surface: 225.96	Volume: 301.875
Hydrophobic surface: 461.625	Hydrophilic surface: 85.946

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.