MMsINC Database Search


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MMsINC code: MMs02351632

Type: Neutral
Formula: C₆H₁₀N₄OS

SMILES:

S=C1NC(=O)C(N)=C(N)N1CC

InChI:

InChI=1/C6H10N4OS/c1-2-10-4(8)3(7)5(11)9-6(10)12/h2,7-8H2,1H3,(H,9,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5592 kcal/mol

Physical Properties
Molecular Weight: 186.239 g/mol	logS: -1.9092	SlogP: -1.1905	Reactive groups: 0

Topological Properties
Globularity: 0.0865981	Sterimol/B1: 2.06523	Sterimol/B2: 3.50655	Sterimol/B3: 3.53737
Sterimol/B4: 5.45056	Sterimol/L: 10.1496

Surface and Volume Properties
Accessible surface: 346.652	Positive charged surface: 211.955	Negative charged surface: 134.697	Volume: 160.375
Hydrophobic surface: 86.8945	Hydrophilic surface: 259.7575

Pharmacophoric Properties
Hydrogen bond donors: 3	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.