MMsINC Database Search


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MMsINC code: MMs01250272

Type: Neutral
Formula: C₁₉H₁₈N₂OS

SMILES:

S(CC(C)=C)C1=Nc2c(cccc2)C(=O)N1c1ccccc1C

InChI:

InChI=1/C19H18N2OS/c1-13(2)12-23-19-20-16-10-6-5-9-15(16)18(22)21(19)17-11-7-4-8-14(17)3/h4-11H,1,12H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.464 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -5.63081	SlogP: 4.95222	Reactive groups: 0

Topological Properties
Globularity: 0.182987	Sterimol/B1: 2.18856	Sterimol/B2: 4.51985	Sterimol/B3: 6.30787
Sterimol/B4: 7.30681	Sterimol/L: 13.9449

Surface and Volume Properties
Accessible surface: 573.194	Positive charged surface: 327.834	Negative charged surface: 245.361	Volume: 316
Hydrophobic surface: 489.464	Hydrophilic surface: 83.73

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.