MMsINC Database Search


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MMsINC code: MMs00002888

Type: Neutral
Formula: C₅H₈N₂S

SMILES:

s1c(C)c(nc1N)C

InChI:

InChI=1/C5H8N2S/c1-3-4(2)8-5(6)7-3/h1-2H3,(H2,6,7)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.46743 kcal/mol

Physical Properties
Molecular Weight: 128.199 g/mol	logS: -1.20391	SlogP: 1.34214	Reactive groups: 0

Topological Properties
Globularity: 0.0433359	Sterimol/B1: 2.36653	Sterimol/B2: 2.51205	Sterimol/B3: 2.51315
Sterimol/B4: 5.4741	Sterimol/L: 9.28306

Surface and Volume Properties
Accessible surface: 304.809	Positive charged surface: 185.745	Negative charged surface: 119.064	Volume: 122.625
Hydrophobic surface: 207.731	Hydrophilic surface: 97.078

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.