MMsINC Database Search


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MMsINC code: MMs01242904

Type: Neutral
Formula: C₅H₃N₃O₂S

SMILES:

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

InChI:

InChI=1/C5H3N3O2S/c9-4-3(7-2-11)1-6-5(10)8-4/h1H,(H2,6,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7197 kcal/mol

Physical Properties
Molecular Weight: 169.164 g/mol	logS: -1.63267	SlogP: -0.23	Reactive groups: 1

Topological Properties
Globularity: 4.01036e-07	Sterimol/B1: 2.33251	Sterimol/B2: 2.33349	Sterimol/B3: 2.81146
Sterimol/B4: 5.17364	Sterimol/L: 11.1579

Surface and Volume Properties
Accessible surface: 311.144	Positive charged surface: 129.816	Negative charged surface: 181.327	Volume: 130.5
Hydrophobic surface: 36.2474	Hydrophilic surface: 274.8966

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

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Ions/Tautomers related molecules: no related molecules available.