MMsINC Database Search


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MMsINC code: MMs00906078

Type: Neutral
Formula: C₁₃H₁₆N₂O₂S

SMILES:

S1CC(=O)Nc2cc(ccc12)C(=O)NCCCC

InChI:

InChI=1/C13H16N2O2S/c1-2-3-6-14-13(17)9-4-5-11-10(7-9)15-12(16)8-18-11/h4-5,7H,2-3,6,8H2,1H3,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5202 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -3.94754	SlogP: 2.2607	Reactive groups: 0

Topological Properties
Globularity: 0.0162813	Sterimol/B1: 2.713	Sterimol/B2: 2.9543	Sterimol/B3: 3.74059
Sterimol/B4: 4.45529	Sterimol/L: 17.4064

Surface and Volume Properties
Accessible surface: 500.404	Positive charged surface: 313.216	Negative charged surface: 187.188	Volume: 249.5
Hydrophobic surface: 320.642	Hydrophilic surface: 179.762

Pharmacophoric Properties
Hydrogen bond donors: 2	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.