MMsINC Database Search


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

AURORAFEINCHEMIE-ZINC04027348

MMsINC code: MMs00462138

Type: Ionized
Formula: C₁₆H₁₅N₂O₅S-

SMILES:

S1(=O)C2N(C(=O)C2NC(=O)Cc2ccccc2)C(C(=O)[O-])=C(C1)C

InChI:

InChI=1/C16H16N2O5S/c1-9-8-24(23)15-12(14(20)18(15)13(9)16(21)22)17-11(19)7-10-5-3-2-4-6-10/h2-6,12,15H,7-8H2,1H3,(H,17,19)(H,21,22)/p-1/t12-,15-,24+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3527 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -2.94273	SlogP: -1.33163	Reactive groups: 0

Topological Properties
Globularity: 0.0577417	Sterimol/B1: 3.1001	Sterimol/B2: 3.27855	Sterimol/B3: 4.13018
Sterimol/B4: 6.47317	Sterimol/L: 15.7292

Surface and Volume Properties
Accessible surface: 551.426	Positive charged surface: 266.934	Negative charged surface: 250.725	Volume: 302.5
Hydrophobic surface: 371.619	Hydrophilic surface: 179.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

Parent related molecule:

MMs00462137
AURORAFEINCHEMIE-ZINC04027348