MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01112034

Type: Tautomer
Formula: C₁₃H₁₂N₂O₃S₂

SMILES:

S1\C(=C\Nc2ccccc2)\C(=O)N(C(C(O)=O)C)C1=S

InChI:

InChI=1/C13H12N2O3S2/c1-8(12(17)18)15-11(16)10(20-13(15)19)7-14-9-5-3-2-4-6-9/h2-8,14H,1H3,(H,17,18)/b10-7-/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9758 kcal/mol

Physical Properties
Molecular Weight: 308.382 g/mol	logS: -4.15065	SlogP: 2.2733	Reactive groups: 0

Topological Properties
Globularity: 0.0388692	Sterimol/B1: 2.36707	Sterimol/B2: 3.8094	Sterimol/B3: 5.03402
Sterimol/B4: 5.06628	Sterimol/L: 16.1752

Surface and Volume Properties
Accessible surface: 510.691	Positive charged surface: 229.455	Negative charged surface: 281.236	Volume: 263.125
Hydrophobic surface: 271.841	Hydrophilic surface: 238.85

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01112033
CHEMSTAR-ZINC04498016