MMsINC Database Search


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MMsINC code: MMs02655979

Type: Neutral
Formula: C₁₃H₁₈N₂OS

SMILES:

S1CCN(C(=O)CC(C)C)C1c1cccnc1

InChI:

InChI=1/C13H18N2OS/c1-10(2)8-12(16)15-6-7-17-13(15)11-4-3-5-14-9-11/h3-5,9-10,13H,6-8H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6004 kcal/mol

Physical Properties
Molecular Weight: 250.366 g/mol	logS: -2.4279	SlogP: 2.7972	Reactive groups: 0

Topological Properties
Globularity: 0.121585	Sterimol/B1: 2.53861	Sterimol/B2: 3.34341	Sterimol/B3: 3.45696
Sterimol/B4: 7.82701	Sterimol/L: 12.6778

Surface and Volume Properties
Accessible surface: 469.564	Positive charged surface: 329.022	Negative charged surface: 140.542	Volume: 248.875
Hydrophobic surface: 355.797	Hydrophilic surface: 113.767

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.