MMsINC Database Search


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MMsINC code: MMs02657656

Type: Neutral
Formula: C₆H₁₀N₂S

SMILES:

S(Cc1nc[nH]c1C)C

InChI:

InChI=1/C6H10N2S/c1-5-6(3-9-2)8-4-7-5/h4H,3H2,1-2H3,(H,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2607 kcal/mol

Physical Properties
Molecular Weight: 142.226 g/mol	logS: -1.42085	SlogP: 1.84752	Reactive groups: 0

Topological Properties
Globularity: 0.0692329	Sterimol/B1: 1.97382	Sterimol/B2: 2.6748	Sterimol/B3: 3.16107
Sterimol/B4: 5.69613	Sterimol/L: 10.5289

Surface and Volume Properties
Accessible surface: 338.396	Positive charged surface: 233.525	Negative charged surface: 104.871	Volume: 141.625
Hydrophobic surface: 249.125	Hydrophilic surface: 89.271

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.