MMsINC Database Search


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

MMsINC code: MMs03583450

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S

SMILES:

S1\C(=C\c2cc(n(c2C)-c2cc(ccc2)C(O)=O)C)\C(=O)NC1=O

InChI:

InChI=1/C17H14N2O4S/c1-9-6-12(8-14-15(20)18-17(23)24-14)10(2)19(9)13-5-3-4-11(7-13)16(21)22/h3-8H,1-2H3,(H,21,22)(H,18,20,23)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8841 kcal/mol

Physical Properties
Molecular Weight: 342.375 g/mol	logS: -3.84793	SlogP: 3.11624	Reactive groups: 0

Topological Properties
Globularity: 0.081366	Sterimol/B1: 2.30343	Sterimol/B2: 3.76526	Sterimol/B3: 4.04144
Sterimol/B4: 7.00118	Sterimol/L: 17.9857

Surface and Volume Properties
Accessible surface: 558.283	Positive charged surface: 291.835	Negative charged surface: 266.448	Volume: 301.125
Hydrophobic surface: 291.154	Hydrophilic surface: 267.129

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

MMs03583451
PUBCHEM-ZINC06177824