MMsINC Database Search


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MMsINC code: MMs02524805

Type: Neutral
Formula: C₁₂H₁₄N₂O₂S

SMILES:

S(C1CC(=O)N(CC)C1=O)c1ccccc1N

InChI:

InChI=1/C12H14N2O2S/c1-2-14-11(15)7-10(12(14)16)17-9-6-4-3-5-8(9)13/h3-6,10H,2,7,13H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.164 kcal/mol

Physical Properties
Molecular Weight: 250.322 g/mol	logS: -2.93902	SlogP: 1.5083	Reactive groups: 0

Topological Properties
Globularity: 0.089884	Sterimol/B1: 2.76271	Sterimol/B2: 3.08527	Sterimol/B3: 3.78169
Sterimol/B4: 5.97898	Sterimol/L: 13.0035

Surface and Volume Properties
Accessible surface: 450.205	Positive charged surface: 277.124	Negative charged surface: 173.08	Volume: 229.375
Hydrophobic surface: 290.185	Hydrophilic surface: 160.02

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

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.