MMsINC Database Search


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

MMsINC code: MMs00014834

Type: Neutral
Formula: C₁₁H₈N₂O₃S₂

SMILES:

S1CC(N=C1c1sc2cc(O)ccc2n1)C(O)=O

InChI:

InChI=1/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8335 kcal/mol

Physical Properties
Molecular Weight: 280.328 g/mol	logS: -3.13206	SlogP: 1.9485	Reactive groups: 0

Topological Properties
Globularity: 0.0230159	Sterimol/B1: 2.73685	Sterimol/B2: 2.94101	Sterimol/B3: 3.19386
Sterimol/B4: 5.51659	Sterimol/L: 15.2981

Surface and Volume Properties
Accessible surface: 469.095	Positive charged surface: 245.152	Negative charged surface: 223.943	Volume: 225.125
Hydrophobic surface: 233.034	Hydrophilic surface: 236.061

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

Ions/Tautomers related molecules

MMs00014835
ACROSORGANICS-ZINC02584195