MMsINC Database Search


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MMsINC code: MMs02634196

Type: Neutral
Formula: C₉H₈N₂S₂

SMILES:

SC(=S)/C(=C\c1[nH]ccc1C)/C#N

InChI:

InChI=1/C9H8N2S2/c1-6-2-3-11-8(6)4-7(5-10)9(12)13/h2-4,11H,1H3,(H,12,13)/b7-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3418 kcal/mol

Physical Properties
Molecular Weight: 208.309 g/mol	logS: -3.63688	SlogP: 2.4873	Reactive groups: 0

Topological Properties
Globularity: 0.0755251	Sterimol/B1: 3.15184	Sterimol/B2: 3.73263	Sterimol/B3: 4.2129
Sterimol/B4: 5.93799	Sterimol/L: 10.354

Surface and Volume Properties
Accessible surface: 398.961	Positive charged surface: 159.449	Negative charged surface: 239.511	Volume: 192.125
Hydrophobic surface: 191.591	Hydrophilic surface: 207.37

Pharmacophoric Properties
Hydrogen bond donors: 1	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.