MMsINC Database Search


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MMsINC code: MMs00907215

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S

SMILES:

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

InChI:

InChI=1/C12H12N2O2S/c1-2-5-13-12(16)8-3-4-10-9(6-8)14-11(15)7-17-10/h2-4,6H,1,5,7H2,(H,13,16)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.375 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -3.39957	SlogP: 1.6466	Reactive groups: 0

Topological Properties
Globularity: 0.0203781	Sterimol/B1: 2.28178	Sterimol/B2: 3.34573	Sterimol/B3: 4.05771
Sterimol/B4: 4.08174	Sterimol/L: 15.7339

Surface and Volume Properties
Accessible surface: 462.571	Positive charged surface: 257.557	Negative charged surface: 205.014	Volume: 227.125
Hydrophobic surface: 244.881	Hydrophilic surface: 217.69

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.