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MMsINC code: MMs01716169

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S1CC(N2C1(CCC2=O)C)C(=O)Nc1ccccc1

InChI:

InChI=1/C14H16N2O2S/c1-14-8-7-12(17)16(14)11(9-19-14)13(18)15-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,18)/t11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9649 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -3.40997	SlogP: 2.0791	Reactive groups: 0

Topological Properties
Globularity: 0.073654	Sterimol/B1: 3.19896	Sterimol/B2: 3.93452	Sterimol/B3: 4.17718
Sterimol/B4: 5.55574	Sterimol/L: 14.0968

Surface and Volume Properties
Accessible surface: 481.496	Positive charged surface: 281.942	Negative charged surface: 199.554	Volume: 258.25
Hydrophobic surface: 364.838	Hydrophilic surface: 116.658

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

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.