MMsINC Database Search


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

MMsINC code: MMs02593440

Type: Neutral
Formula: C₁₅H₁₀N₂O₄S

SMILES:

S1\C(=C/c2occc2)\C(=O)N=C1Nc1ccccc1C(O)=O

InChI:

InChI=1/C15H10N2O4S/c18-13-12(8-9-4-3-7-21-9)22-15(17-13)16-11-6-2-1-5-10(11)14(19)20/h1-8H,(H,19,20)(H,16,17,18)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8377 kcal/mol

Physical Properties
Molecular Weight: 314.321 g/mol	logS: -4.73026	SlogP: 3.0602	Reactive groups: 0

Topological Properties
Globularity: 0.00694446	Sterimol/B1: 2.47405	Sterimol/B2: 2.62905	Sterimol/B3: 2.65197
Sterimol/B4: 6.64542	Sterimol/L: 16.5469

Surface and Volume Properties
Accessible surface: 518.633	Positive charged surface: 261.338	Negative charged surface: 257.295	Volume: 266.5
Hydrophobic surface: 326.623	Hydrophilic surface: 192.01

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

MMs02593441
OTAVA-ZINC05372697