MMsINC Database Search


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MMsINC code: MMs03130313

Type: Neutral
Formula: C₈H₁₁N₃OS

SMILES:

S(CCc1[n+]([O-])cccc1)C(N)=N

InChI:

InChI=1/C8H11N3OS/c9-8(10)13-6-4-7-3-1-2-5-11(7)12/h1-3,5H,4,6H2,(H3,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.30432 kcal/mol

Physical Properties
Molecular Weight: 197.262 g/mol	logS: -2.17514	SlogP: 0.48914	Reactive groups: 0

Topological Properties
Globularity: 0.0958734	Sterimol/B1: 2.46252	Sterimol/B2: 3.37996	Sterimol/B3: 3.56689
Sterimol/B4: 5.57463	Sterimol/L: 13.2831

Surface and Volume Properties
Accessible surface: 406.314	Positive charged surface: 220.958	Negative charged surface: 185.356	Volume: 182.625
Hydrophobic surface: 213.888	Hydrophilic surface: 192.426

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.