MMsINC Database Search


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

MMsINC code: MMs03553928

Type: Ionized
Formula: C₅H₄N₅O₂S-

SMILES:

S(=O)([O-])(=[NH])c1nc2[nH]cnc2cn1

InChI:

InChI=1/C5H4N5O2S/c6-13(11,12)5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H2-,6,7,8,9,10,11,12)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3541 kcal/mol

Physical Properties
Molecular Weight: 198.186 g/mol	logS: -2.32468	SlogP: -0.6755	Reactive groups: 0

Topological Properties
Globularity: 0.0300367	Sterimol/B1: 2.56298	Sterimol/B2: 2.77796	Sterimol/B3: 3.24917
Sterimol/B4: 5.57416	Sterimol/L: 11.6117

Surface and Volume Properties
Accessible surface: 340.891	Positive charged surface: 189.993	Negative charged surface: 150.899	Volume: 144.625
Hydrophobic surface: 140.233	Hydrophilic surface: 200.658

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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:

MMs03553927
PUBCHEM-ZINC06133783