MMsINC Database Search


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MMsINC code: MMs00048790

Type: Neutral
Formula: C₇H₁₁N₃OS

SMILES:

S(CC)c1nc(N)c(cn1)CO

InChI:

InChI=1/C7H11N3OS/c1-2-12-7-9-3-5(4-11)6(8)10-7/h3,11H,2,4H2,1H3,(H2,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.38944 kcal/mol

Physical Properties
Molecular Weight: 185.251 g/mol	logS: -2.04125	SlogP: 0.9295	Reactive groups: 0

Topological Properties
Globularity: 0.0202933	Sterimol/B1: 2.37521	Sterimol/B2: 2.37565	Sterimol/B3: 3.82418
Sterimol/B4: 4.43095	Sterimol/L: 12.2189

Surface and Volume Properties
Accessible surface: 383.439	Positive charged surface: 277.608	Negative charged surface: 105.831	Volume: 169.875
Hydrophobic surface: 173.582	Hydrophilic surface: 209.857

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.