MMsINC Database Search


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MMsINC code: MMs03430833

Type: Neutral
Formula: C₄H₆N₂S

SMILES:

SCc1[nH]cnc1

InChI:

InChI=1/C4H6N2S/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.21418 kcal/mol

Physical Properties
Molecular Weight: 114.172 g/mol	logS: -1.10404	SlogP: 1.1059	Reactive groups: 1

Topological Properties
Globularity: 0.0925128	Sterimol/B1: 2.47029	Sterimol/B2: 2.53894	Sterimol/B3: 3.31924
Sterimol/B4: 4.41843	Sterimol/L: 9.49132

Surface and Volume Properties
Accessible surface: 279.344	Positive charged surface: 200.449	Negative charged surface: 78.8952	Volume: 108.375
Hydrophobic surface: 168.643	Hydrophilic surface: 110.701

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.