MMsINC Database Search


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MMsINC code: MMs03249785

Type: Neutral
Formula: C₁₀H₁₀N₂OS₂

SMILES:

s1c2c(nc1SC\C(=N\O)\C)cccc2

InChI:

InChI=1/C10H10N2OS2/c1-7(12-13)6-14-10-11-8-4-2-3-5-9(8)15-10/h2-5,13H,6H2,1H3/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.202 kcal/mol

Physical Properties
Molecular Weight: 238.335 g/mol	logS: -3.84706	SlogP: 3.2385	Reactive groups: 0

Topological Properties
Globularity: 0.00920614	Sterimol/B1: 2.33479	Sterimol/B2: 2.4538	Sterimol/B3: 2.49168
Sterimol/B4: 5.68886	Sterimol/L: 14.1234

Surface and Volume Properties
Accessible surface: 434.864	Positive charged surface: 228.646	Negative charged surface: 206.218	Volume: 211.625
Hydrophobic surface: 291.584	Hydrophilic surface: 143.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.