MMsINC Database Search


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

MMsINC code: MMs01537749

Type: Neutral
Formula: C₁₇H₁₃N₃O₆S

SMILES:

S1C(Nc2ccccc2C(O)=O)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O

InChI:

InChI=1/C17H13N3O6S/c21-15-14(18-13-4-2-1-3-12(13)16(22)23)27-17(24)19(15)9-10-5-7-11(8-6-10)20(25)26/h1-8,14,18H,9H2,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2411 kcal/mol

Physical Properties
Molecular Weight: 387.372 g/mol	logS: -5.24017	SlogP: 3.193	Reactive groups: 0

Topological Properties
Globularity: 0.0674563	Sterimol/B1: 3.23493	Sterimol/B2: 3.90056	Sterimol/B3: 4.73324
Sterimol/B4: 6.49573	Sterimol/L: 17.5643

Surface and Volume Properties
Accessible surface: 583.138	Positive charged surface: 268.61	Negative charged surface: 314.528	Volume: 317.125
Hydrophobic surface: 305.915	Hydrophilic surface: 277.223

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

MMs01537750
ENAMINE-ZINC04271908