MMsINC Database Search


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MMsINC code: MMs00268705

Type: Neutral
Formula: C₁₅H₁₈N₂OS

SMILES:

S(CCC)C1=Nc2c(cccc2)C(=O)N1CC(C)=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.529 kcal/mol

Physical Properties
Molecular Weight: 274.388 g/mol	logS: -4.17546	SlogP: 3.8492	Reactive groups: 0

Topological Properties
Globularity: 0.0743858	Sterimol/B1: 3.30265	Sterimol/B2: 3.34284	Sterimol/B3: 4.57471
Sterimol/B4: 7.45466	Sterimol/L: 13.79

Surface and Volume Properties
Accessible surface: 512.925	Positive charged surface: 331.324	Negative charged surface: 181.601	Volume: 273.25
Hydrophobic surface: 399.737	Hydrophilic surface: 113.188

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.