MMsINC Database Search


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MMsINC code: MMs02295691

Type: Neutral
Formula: C₁₇H₁₉NOS

SMILES:

s1c2c(cc1C1(NC(=O)C=C)CCCCC1)cccc2

InChI:

InChI=1/C17H19NOS/c1-2-16(19)18-17(10-6-3-7-11-17)15-12-13-8-4-5-9-14(13)20-15/h2,4-5,8-9,12H,1,3,6-7,10-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8345 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -5.15173	SlogP: 4.6744	Reactive groups: 0

Topological Properties
Globularity: 0.136794	Sterimol/B1: 2.50188	Sterimol/B2: 2.93905	Sterimol/B3: 4.26119
Sterimol/B4: 8.49951	Sterimol/L: 14.0123

Surface and Volume Properties
Accessible surface: 508.268	Positive charged surface: 298.766	Negative charged surface: 205.44	Volume: 285.5
Hydrophobic surface: 448.996	Hydrophilic surface: 59.272

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