MMsINC Database Search


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

MMsINC code: MMs02696660

Type: Neutral
Formula: C₁₁H₁₁N₃O₂S₂

SMILES:

s1c2cc(O)ccc2nc1NC(=S)NC(=O)CC

InChI:

InChI=1/C11H11N3O2S2/c1-2-9(16)13-10(17)14-11-12-7-4-3-6(15)5-8(7)18-11/h3-5,15H,2H2,1H3,(H2,12,13,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1834 kcal/mol

Physical Properties
Molecular Weight: 281.36 g/mol	logS: -4.18449	SlogP: 2.2249	Reactive groups: 0

Topological Properties
Globularity: 0.00693869	Sterimol/B1: 2.37618	Sterimol/B2: 2.39203	Sterimol/B3: 2.90118
Sterimol/B4: 5.45248	Sterimol/L: 17.1068

Surface and Volume Properties
Accessible surface: 487.738	Positive charged surface: 280.449	Negative charged surface: 207.289	Volume: 239
Hydrophobic surface: 275.922	Hydrophilic surface: 211.816

Pharmacophoric Properties
Hydrogen bond donors: 3	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.