MMsINC Database Search


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MMsINC code: MMs02257291

Type: Neutral
Formula: C₆H₇N₃O₂S

SMILES:

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

InChI:

InChI=1/C6H7N3O2S/c1-3(12)8-4-2-7-6(11)9-5(4)10/h2H,1H3,(H,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)=38.1793 kcal/mol

Physical Properties
Molecular Weight: 185.207 g/mol	logS: -1.89349	SlogP: -0.3959	Reactive groups: 0

Topological Properties
Globularity: 0.0591157	Sterimol/B1: 2.56366	Sterimol/B2: 3.7388	Sterimol/B3: 3.79369
Sterimol/B4: 3.94812	Sterimol/L: 11.3847

Surface and Volume Properties
Accessible surface: 347.418	Positive charged surface: 183.08	Negative charged surface: 164.338	Volume: 150.625
Hydrophobic surface: 123.672	Hydrophilic surface: 223.746

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules: no related molecules available.