MMsINC Database Search


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

MMsINC code: MMs01734728

Type: Neutral
Formula: C₁₄H₁₃N₅O₂S

SMILES:

S(=O)(=O)(Nc1nc(n(n1)-c1ccccc1)N)c1ccccc1

InChI:

InChI=1/C14H13N5O2S/c15-13-16-14(17-19(13)11-7-3-1-4-8-11)18-22(20,21)12-9-5-2-6-10-12/h1-10H,(H3,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0572 kcal/mol

Physical Properties
Molecular Weight: 315.357 g/mol	logS: -4.28745	SlogP: 1.6503	Reactive groups: 0

Topological Properties
Globularity: 0.113761	Sterimol/B1: 3.07248	Sterimol/B2: 4.04859	Sterimol/B3: 5.05535
Sterimol/B4: 5.09474	Sterimol/L: 14.6849

Surface and Volume Properties
Accessible surface: 527.391	Positive charged surface: 267.936	Negative charged surface: 259.455	Volume: 273.625
Hydrophobic surface: 354.18	Hydrophilic surface: 173.211

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.