MMsINC Database Search


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MMsINC code: MMs00044918

Type: Neutral
Formula: C₁₀H₈N₂S₂

SMILES:

s1c(ccc1C(=S)N)-c1ncccc1

InChI:

InChI=1/C10H8N2S2/c11-10(13)9-5-4-8(14-9)7-3-1-2-6-12-7/h1-6H,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7906 kcal/mol

Physical Properties
Molecular Weight: 220.32 g/mol	logS: -3.6029	SlogP: 2.4443	Reactive groups: 0

Topological Properties
Globularity: 0.00907752	Sterimol/B1: 2.40838	Sterimol/B2: 2.46827	Sterimol/B3: 3.17101
Sterimol/B4: 5.28224	Sterimol/L: 14.077

Surface and Volume Properties
Accessible surface: 413.196	Positive charged surface: 199.505	Negative charged surface: 213.692	Volume: 198.125
Hydrophobic surface: 266.647	Hydrophilic surface: 146.549

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.