MMsINC Database Search


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

MMsINC code: MMs00271814

Type: Neutral
Formula: C₁₁H₁₀N₂O₄S

SMILES:

S1C(Nc2cc(ccc2)C(O)=O)C(=O)N(C)C1=O

InChI:

InChI=1/C11H10N2O4S/c1-13-9(14)8(18-11(13)17)12-7-4-2-3-6(5-7)10(15)16/h2-5,8,12H,1H3,(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6773 kcal/mol

Physical Properties
Molecular Weight: 266.277 g/mol	logS: -2.68204	SlogP: 1.448	Reactive groups: 0

Topological Properties
Globularity: 0.0813061	Sterimol/B1: 3.39988	Sterimol/B2: 3.8693	Sterimol/B3: 4.09534
Sterimol/B4: 4.60291	Sterimol/L: 13.5668

Surface and Volume Properties
Accessible surface: 450.106	Positive charged surface: 257.151	Negative charged surface: 192.955	Volume: 222
Hydrophobic surface: 223.419	Hydrophilic surface: 226.687

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:

Ions/Tautomers related molecules

MMs00271815
ASINEX-ZINC02458561