MMsINC Database Search


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MMsINC code: MMs00268371

Type: Neutral
Formula: C₁₃H₁₆N₂OS

SMILES:

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

InChI:

InChI=1/C13H16N2OS/c1-3-9-17-13-14-11-8-6-5-7-10(11)12(16)15(13)4-2/h5-8H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0811 kcal/mol

Physical Properties
Molecular Weight: 248.35 g/mol	logS: -3.98949	SlogP: 3.293	Reactive groups: 0

Topological Properties
Globularity: 0.0437804	Sterimol/B1: 2.7257	Sterimol/B2: 2.7932	Sterimol/B3: 4.15859
Sterimol/B4: 7.58475	Sterimol/L: 13.8917

Surface and Volume Properties
Accessible surface: 478.659	Positive charged surface: 313.735	Negative charged surface: 164.925	Volume: 241.25
Hydrophobic surface: 372.601	Hydrophilic surface: 106.058

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.