MMsINC Database Search


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MMsINC code: MMs00019693

Type: Neutral
Formula: C₅H₆N₂OS

SMILES:

S=C1NC(=O)C(=CN1)C

InChI:

InChI=1/C5H6N2OS/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.9134 kcal/mol

Physical Properties
Molecular Weight: 142.182 g/mol	logS: -1.66496	SlogP: -0.1055	Reactive groups: 0

Topological Properties
Globularity: 0.0291282	Sterimol/B1: 2.33395	Sterimol/B2: 2.51209	Sterimol/B3: 3.59831
Sterimol/B4: 4.02136	Sterimol/L: 10.2437

Surface and Volume Properties
Accessible surface: 301.739	Positive charged surface: 143.022	Negative charged surface: 158.716	Volume: 120.875
Hydrophobic surface: 121.488	Hydrophilic surface: 180.251

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.