MMsINC Database Search


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MMsINC code: MMs03092212

Type: Neutral
Formula: C₉H₈N₂OS

SMILES:

s1c2c(cc1/C(=N\O)/N)cccc2

InChI:

InChI=1/C9H8N2OS/c10-9(11-12)8-5-6-3-1-2-4-7(6)13-8/h1-5,12H,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.109 kcal/mol

Physical Properties
Molecular Weight: 192.242 g/mol	logS: -3.10557	SlogP: 1.9958	Reactive groups: 0

Topological Properties
Globularity: 7.10915e-08	Sterimol/B1: 2.18385	Sterimol/B2: 2.18615	Sterimol/B3: 3.02621
Sterimol/B4: 4.85658	Sterimol/L: 12.5678

Surface and Volume Properties
Accessible surface: 381.176	Positive charged surface: 192.753	Negative charged surface: 182.887	Volume: 172
Hydrophobic surface: 244.805	Hydrophilic surface: 136.371

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.