MMsINC Database Search


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

MMsINC code: MMs00138065

Type: Ionized
Formula: C₁₃H₁₁N₂O₂S-

SMILES:

S(Cc1cc(ccc1)C(=O)[O-])c1nc(ccn1)C

InChI:

InChI=1/C13H12N2O2S/c1-9-5-6-14-13(15-9)18-8-10-3-2-4-11(7-10)12(16)17/h2-7H,8H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1813 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -4.22202	SlogP: 1.70722	Reactive groups: 0

Topological Properties
Globularity: 0.0567837	Sterimol/B1: 2.31584	Sterimol/B2: 3.57215	Sterimol/B3: 4.55689
Sterimol/B4: 5.1083	Sterimol/L: 15.5775

Surface and Volume Properties
Accessible surface: 491.62	Positive charged surface: 265.326	Negative charged surface: 226.294	Volume: 238.25
Hydrophobic surface: 335.672	Hydrophilic surface: 155.948

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00138064
ASINEX-ZINC00527079