MMsINC Database Search


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MMsINC code: MMs00905728

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S

SMILES:

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

InChI:

InChI=1/C14H18N2O2S/c1-2-3-4-7-15-14(18)10-5-6-12-11(8-10)16-13(17)9-19-12/h5-6,8H,2-4,7,9H2,1H3,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5732 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -4.46276	SlogP: 2.6508	Reactive groups: 0

Topological Properties
Globularity: 0.014762	Sterimol/B1: 2.72388	Sterimol/B2: 2.94649	Sterimol/B3: 3.82465
Sterimol/B4: 4.35018	Sterimol/L: 18.5875

Surface and Volume Properties
Accessible surface: 533.435	Positive charged surface: 344.497	Negative charged surface: 188.938	Volume: 266.875
Hydrophobic surface: 355.852	Hydrophilic surface: 177.583

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.