MMsINC Database Search


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MMsINC code: MMs00111054

Type: Neutral
Formula: C₁₅H₁₈N₂OS

SMILES:

S(CC)C1=Nc2c(cccc2)C(=O)N1C1CCCC1

InChI:

InChI=1/C15H18N2OS/c1-2-19-15-16-13-10-6-5-9-12(13)14(18)17(15)11-7-3-4-8-11/h5-6,9-11H,2-4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7178 kcal/mol

Physical Properties
Molecular Weight: 274.388 g/mol	logS: -4.41643	SlogP: 3.8256	Reactive groups: 0

Topological Properties
Globularity: 0.0885298	Sterimol/B1: 1.969	Sterimol/B2: 3.30725	Sterimol/B3: 3.54054
Sterimol/B4: 10.9041	Sterimol/L: 11.9247

Surface and Volume Properties
Accessible surface: 502.878	Positive charged surface: 335.693	Negative charged surface: 167.185	Volume: 268.125
Hydrophobic surface: 431.54	Hydrophilic surface: 71.338

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.