MMsINC Database Search


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

MMsINC code: MMs03430223

Type: Neutral
Formula: C₁₃H₁₃N₃OS

SMILES:

S(C\C=C/c1ccccc1)C=1NC(N)=CC(=O)N=1

InChI:

InChI=1/C13H13N3OS/c14-11-9-12(17)16-13(15-11)18-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2,(H3,14,15,16,17)/b7-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2818 kcal/mol

Physical Properties
Molecular Weight: 259.333 g/mol	logS: -4.03428	SlogP: 1.7189	Reactive groups: 0

Topological Properties
Globularity: 0.0980778	Sterimol/B1: 2.56328	Sterimol/B2: 2.66332	Sterimol/B3: 4.93716
Sterimol/B4: 7.40102	Sterimol/L: 13.6928

Surface and Volume Properties
Accessible surface: 483.038	Positive charged surface: 276.148	Negative charged surface: 206.89	Volume: 242.25
Hydrophobic surface: 278.065	Hydrophilic surface: 204.973

Pharmacophoric Properties
Hydrogen bond donors: 2	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.