MMsINC Database Search


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MMsINC code: MMs02740258

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S

SMILES:

s1c(C(O)=O)c(nc1NCc1ccccc1)C

InChI:

InChI=1/C12H12N2O2S/c1-8-10(11(15)16)17-12(14-8)13-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9365 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -2.85632	SlogP: 3.02822	Reactive groups: 0

Topological Properties
Globularity: 0.0627504	Sterimol/B1: 2.37958	Sterimol/B2: 3.61625	Sterimol/B3: 3.6192
Sterimol/B4: 6.11969	Sterimol/L: 15.2486

Surface and Volume Properties
Accessible surface: 470.543	Positive charged surface: 268.627	Negative charged surface: 201.916	Volume: 229.125
Hydrophobic surface: 331.555	Hydrophilic surface: 138.988

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02740259
PUBCHEM-ZINC00873575