MMsINC Database Search


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

MMsINC code: MMs02131848

Type: Neutral
Formula: C₁₃H₉NO₂S

SMILES:

s1cc(c2c1cccc2)CN1C(=O)C=CC1=O

InChI:

InChI=1/C13H9NO2S/c15-12-5-6-13(16)14(12)7-9-8-17-11-4-2-1-3-10(9)11/h1-6,8H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.156 kcal/mol

Physical Properties
Molecular Weight: 243.286 g/mol	logS: -3.96742	SlogP: 2.5927	Reactive groups: 1

Topological Properties
Globularity: 0.13185	Sterimol/B1: 2.66622	Sterimol/B2: 3.27995	Sterimol/B3: 3.55843
Sterimol/B4: 6.44113	Sterimol/L: 11.9037

Surface and Volume Properties
Accessible surface: 415.1	Positive charged surface: 186.22	Negative charged surface: 224.201	Volume: 217.875
Hydrophobic surface: 341.186	Hydrophilic surface: 73.914

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.