MMsINC Database Search


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

MMsINC code: MMs02700281

Type: Ionized
Formula: C₁₅H₁₅N₆O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(-n2c(C)c(cc2C)\C=N\n2cnnc2)cc1

InChI:

InChI=1/C15H15N6O2S/c1-11-7-13(8-19-20-9-17-18-10-20)12(2)21(11)14-3-5-15(6-4-14)24(16,22)23/h3-10H,1-2H3,(H-,16,22,23)/q-1/b19-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2659 kcal/mol

Physical Properties
Molecular Weight: 343.391 g/mol	logS: -2.9234	SlogP: 1.53944	Reactive groups: 0

Topological Properties
Globularity: 0.0315612	Sterimol/B1: 2.33688	Sterimol/B2: 2.96184	Sterimol/B3: 3.45755
Sterimol/B4: 7.9095	Sterimol/L: 17.6169

Surface and Volume Properties
Accessible surface: 569.905	Positive charged surface: 297.002	Negative charged surface: 272.903	Volume: 304.5
Hydrophobic surface: 379.024	Hydrophilic surface: 190.881

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 3	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:

Parent related molecule:

MMs02700280
PUBCHEM-ZINC00532419