MMsINC Database Search


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

MMsINC code: MMs02293004

Type: Neutral
Formula: C₅H₆N₄O₂S

SMILES:

S=C(NC1=CNC(=O)NC1=O)N

InChI:

InChI=1/C5H6N4O2S/c6-4(12)8-2-1-7-5(11)9-3(2)10/h1H,(H3,6,8,12)(H2,7,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0963 kcal/mol

Physical Properties
Molecular Weight: 186.195 g/mol	logS: -1.63345	SlogP: -1.4996	Reactive groups: 0

Topological Properties
Globularity: 0.0580056	Sterimol/B1: 2.47199	Sterimol/B2: 2.54348	Sterimol/B3: 3.74898
Sterimol/B4: 5.04318	Sterimol/L: 11.1447

Surface and Volume Properties
Accessible surface: 332.184	Positive charged surface: 181.756	Negative charged surface: 150.428	Volume: 145.125
Hydrophobic surface: 43.9445	Hydrophilic surface: 288.2395

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.