MMsINC Database Search


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MMsINC code: MMs01223301

Type: Neutral
Formula: C₉H₈N₂S₂

SMILES:

s1c2c(nc1CC(=S)N)cccc2

InChI:

InChI=1/C9H8N2S2/c10-8(12)5-9-11-6-3-1-2-4-7(6)13-9/h1-4H,5H2,(H2,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1617 kcal/mol

Physical Properties
Molecular Weight: 208.309 g/mol	logS: -3.26879	SlogP: 2.12487	Reactive groups: 0

Topological Properties
Globularity: 0.0573789	Sterimol/B1: 3.00808	Sterimol/B2: 3.03457	Sterimol/B3: 4.08151
Sterimol/B4: 4.79903	Sterimol/L: 12.6551

Surface and Volume Properties
Accessible surface: 393.407	Positive charged surface: 202.659	Negative charged surface: 190.748	Volume: 182.375
Hydrophobic surface: 252.059	Hydrophilic surface: 141.348

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.