MMsINC Database Search


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MMsINC code: MMs02740259

Type: Ionized
Formula: C₁₂H₁₁N₂O₂S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.43 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -3.11677	SlogP: 1.69352	Reactive groups: 0

Topological Properties
Globularity: 0.070343	Sterimol/B1: 2.46696	Sterimol/B2: 3.64204	Sterimol/B3: 3.64231
Sterimol/B4: 6.21655	Sterimol/L: 15.2549

Surface and Volume Properties
Accessible surface: 463.915	Positive charged surface: 246.318	Negative charged surface: 217.597	Volume: 227.625
Hydrophobic surface: 335.108	Hydrophilic surface: 128.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02740258
PUBCHEM-ZINC00873575