MMsINC Database Search


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MMsINC code: MMs02382294

Type: Neutral
Formula: C₉H₁₀N₂S₂

SMILES:

S1c2c(N(CCS)C1=N)cccc2

InChI:

InChI=1/C9H10N2S2/c10-9-11(5-6-12)7-3-1-2-4-8(7)13-9/h1-4,10,12H,5-6H2/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4738 kcal/mol

Physical Properties
Molecular Weight: 210.325 g/mol	logS: -3.30069	SlogP: 2.46327	Reactive groups: 1

Topological Properties
Globularity: 0.0727809	Sterimol/B1: 1.307	Sterimol/B2: 2.64562	Sterimol/B3: 2.81777
Sterimol/B4: 7.67964	Sterimol/L: 11.8235

Surface and Volume Properties
Accessible surface: 393.762	Positive charged surface: 208.689	Negative charged surface: 185.073	Volume: 191.375
Hydrophobic surface: 232.665	Hydrophilic surface: 161.097

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.