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CHEMBRIDGE-ZINC01707257

MMsINC code: MMs00695061

Type: Tautomer
Formula: C₉H₁₀N₂S₂

SMILES:

s1c2c(nc1SCCN)cccc2

InChI:

InChI=1/C9H10N2S2/c10-5-6-12-9-11-7-3-1-2-4-8(7)13-9/h1-4H,5-6,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7266 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 210.325 g/mol	logS: -3.38449	SlogP: 2.3471	Reactive groups: 0

Topological Properties
Globularity: 0.0116804	Sterimol/B1: 2.28778	Sterimol/B2: 2.49584	Sterimol/B3: 3.41862
Sterimol/B4: 4.42071	Sterimol/L: 14.3536

Surface and Volume Properties
Accessible surface: 414.789	Positive charged surface: 235.111	Negative charged surface: 179.678	Volume: 193.375
Hydrophobic surface: 273.497	Hydrophilic surface: 141.292

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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Parent related molecule:

MMs00695060
CHEMBRIDGE-ZINC01707257