MMsINC Database Search


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

MMsINC code: MMs02677412

Type: Neutral
Formula: C₁₂H₁₁N₃O₂S₂

SMILES:

s1ccnc1NC(=S)NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C12H11N3O2S2/c1-17-9-4-2-8(3-5-9)10(16)14-11(18)15-12-13-6-7-19-12/h2-7H,1H3,(H2,13,14,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.968 kcal/mol

Physical Properties
Molecular Weight: 293.371 g/mol	logS: -4.34011	SlogP: 2.2785	Reactive groups: 0

Topological Properties
Globularity: 0.00309316	Sterimol/B1: 2.00019	Sterimol/B2: 2.36048	Sterimol/B3: 2.47824
Sterimol/B4: 5.64802	Sterimol/L: 17.6845

Surface and Volume Properties
Accessible surface: 495.714	Positive charged surface: 294.938	Negative charged surface: 200.776	Volume: 250
Hydrophobic surface: 345.944	Hydrophilic surface: 149.77

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.