MMsINC Database Search


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

ENAMINE-ZINC02200893

MMsINC code: MMs01248499

Type: Ionized
Formula: C₁₈H₁₂N₂O₆S-2

SMILES:

S1C(Nc2ccccc2C(=O)[O-])C(=O)N(Cc2cc(ccc2)C(=O)[O-])C1=O

InChI:

InChI=1/C18H14N2O6S/c21-15-14(19-13-7-2-1-6-12(13)17(24)25)27-18(26)20(15)9-10-4-3-5-11(8-10)16(22)23/h1-8,14,19H,9H2,(H,22,23)(H,24,25)/p-2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5515 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.368 g/mol	logS: -4.94024	SlogP: 0.3136	Reactive groups: 0

Topological Properties
Globularity: 0.212043	Sterimol/B1: 2.86493	Sterimol/B2: 3.34599	Sterimol/B3: 5.80451
Sterimol/B4: 7.92849	Sterimol/L: 13.7132

Surface and Volume Properties
Accessible surface: 563.613	Positive charged surface: 222.803	Negative charged surface: 340.81	Volume: 323
Hydrophobic surface: 289.289	Hydrophilic surface: 274.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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:

Parent related molecule:

MMs01248498
ENAMINE-ZINC02200893