MMsINC Database Search


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

MMsINC code: MMs02680360

Type: Neutral
Formula: C₁₃H₁₃N₃O₂S

SMILES:

S(CC(=O)Nc1cc(O)ccc1)c1nc(ccn1)C

InChI:

InChI=1/C13H13N3O2S/c1-9-5-6-14-13(15-9)19-8-12(18)16-10-3-2-4-11(17)7-10/h2-7,17H,8H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2434 kcal/mol

Physical Properties
Molecular Weight: 275.332 g/mol	logS: -3.85875	SlogP: 2.22142	Reactive groups: 0

Topological Properties
Globularity: 0.0118167	Sterimol/B1: 2.33226	Sterimol/B2: 3.02518	Sterimol/B3: 3.03117
Sterimol/B4: 5.31376	Sterimol/L: 17.3735

Surface and Volume Properties
Accessible surface: 520.919	Positive charged surface: 326.297	Negative charged surface: 194.622	Volume: 250.375
Hydrophobic surface: 362.518	Hydrophilic surface: 158.401

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.