MMsINC Database Search


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MMsINC code: MMs01236906

Type: Neutral
Formula: C₁₂H₉N₂O₃S₂-

SMILES:

S1\C(=C\c2ncccc2)\C(=O)N(CCC(=O)[O-])C1=S

InChI:

InChI=1/C12H10N2O3S2/c15-10(16)4-6-14-11(17)9(19-12(14)18)7-8-3-1-2-5-13-8/h1-3,5,7H,4,6H2,(H,15,16)/p-1/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6093 kcal/mol

Physical Properties
Molecular Weight: 293.347 g/mol	logS: -3.27094	SlogP: 0.4228	Reactive groups: 0

Topological Properties
Globularity: 0.0491443	Sterimol/B1: 2.36602	Sterimol/B2: 2.80664	Sterimol/B3: 3.47561
Sterimol/B4: 6.95702	Sterimol/L: 13.8388

Surface and Volume Properties
Accessible surface: 483.778	Positive charged surface: 218.435	Negative charged surface: 265.342	Volume: 245.875
Hydrophobic surface: 235.322	Hydrophilic surface: 248.456

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

Ions/Tautomers related molecules

MMs01236907
ENAMINE-ZINC00966955