MMsINC Database Search


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MMsINC code: MMs01640445

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S1C=C(N(CC(=O)NCc2ccc(cc2)C)C1=O)C

InChI:

InChI=1/C14H16N2O2S/c1-10-3-5-12(6-4-10)7-15-13(17)8-16-11(2)9-19-14(16)18/h3-6,9H,7-8H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1775 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -3.01796	SlogP: 2.90772	Reactive groups: 0

Topological Properties
Globularity: 0.0440391	Sterimol/B1: 2.43187	Sterimol/B2: 3.64318	Sterimol/B3: 4.00595
Sterimol/B4: 4.99563	Sterimol/L: 16.4874

Surface and Volume Properties
Accessible surface: 527.318	Positive charged surface: 283.96	Negative charged surface: 243.358	Volume: 263
Hydrophobic surface: 382.754	Hydrophilic surface: 144.564

Pharmacophoric Properties
Hydrogen bond donors: 1	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.