MMsINC Database Search


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

MMsINC code: MMs01724933

Type: Neutral
Formula: C₁₂H₁₄N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(nc(OC)c1)C)c1ccc(N)cc1

InChI:

InChI=1/C12H14N4O3S/c1-8-14-11(7-12(15-8)19-2)16-20(17,18)10-5-3-9(13)4-6-10/h3-7H,13H2,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.20562 kcal/mol

Physical Properties
Molecular Weight: 294.335 g/mol	logS: -2.33565	SlogP: 1.17662	Reactive groups: 0

Topological Properties
Globularity: 0.152332	Sterimol/B1: 2.32539	Sterimol/B2: 2.75884	Sterimol/B3: 4.9761
Sterimol/B4: 7.30369	Sterimol/L: 13.9028

Surface and Volume Properties
Accessible surface: 497.466	Positive charged surface: 316.142	Negative charged surface: 181.324	Volume: 254.625
Hydrophobic surface: 312.874	Hydrophilic surface: 184.592

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.