MMsINC Database Search


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

MMsINC code: MMs00427666

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S

SMILES:

s1cccc1C(=O)NC(C)c1onc(n1)-c1ccccc1

InChI:

InChI=1/C15H13N3O2S/c1-10(16-14(19)12-8-5-9-21-12)15-17-13(18-20-15)11-6-3-2-4-7-11/h2-10H,1H3,(H,16,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1196 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -5.23164	SlogP: 3.3846	Reactive groups: 0

Topological Properties
Globularity: 0.0599029	Sterimol/B1: 2.1958	Sterimol/B2: 2.48337	Sterimol/B3: 4.96265
Sterimol/B4: 7.02169	Sterimol/L: 17.7666

Surface and Volume Properties
Accessible surface: 541.049	Positive charged surface: 261.813	Negative charged surface: 279.236	Volume: 271.75
Hydrophobic surface: 433.323	Hydrophilic surface: 107.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.