MMsINC Database Search


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

MMsINC code: MMs03320267

Type: Ionized
Formula: C₁₅H₁₃N₂O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(\N=C\C=C\c2ccccc2)cc1

InChI:

InChI=1/C15H13N2O2S/c16-20(18,19)15-10-8-14(9-11-15)17-12-4-7-13-5-2-1-3-6-13/h1-12H,(H-,16,18,19)/q-1/b7-4+,17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3924 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -4.06644	SlogP: 3.0739	Reactive groups: 0

Topological Properties
Globularity: 0.0329558	Sterimol/B1: 3.35046	Sterimol/B2: 3.54565	Sterimol/B3: 3.71292
Sterimol/B4: 3.88575	Sterimol/L: 18.7117

Surface and Volume Properties
Accessible surface: 535.967	Positive charged surface: 251.087	Negative charged surface: 284.88	Volume: 267.5
Hydrophobic surface: 410.163	Hydrophilic surface: 125.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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:

Parent related molecule:

MMs03320266
PUBCHEM-ZINC05600221