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MMsINC code: MMs00653650

Type: Neutral
Formula: C₁₅H₁₆N₂OS

SMILES:

s1cc(c2CCC(Cc12)C)C(=O)Nc1ncccc1

InChI:

InChI=1/C15H16N2OS/c1-10-5-6-11-12(9-19-13(11)8-10)15(18)17-14-4-2-3-7-16-14/h2-4,7,9-10H,5-6,8H2,1H3,(H,16,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5681 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -3.66577	SlogP: 3.52014	Reactive groups: 0

Topological Properties
Globularity: 0.017692	Sterimol/B1: 2.744	Sterimol/B2: 3.19276	Sterimol/B3: 3.58225
Sterimol/B4: 6.03808	Sterimol/L: 15.9811

Surface and Volume Properties
Accessible surface: 496.653	Positive charged surface: 318.485	Negative charged surface: 178.168	Volume: 262.625
Hydrophobic surface: 429.734	Hydrophilic surface: 66.919

Pharmacophoric Properties
Hydrogen bond donors: 1	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.