MMsINC Database Search


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MMsINC code: MMs00519225

Type: Neutral
Formula: C₁₂H₁₀N₂S₃

SMILES:

s1cc(nc1C)CSc1sc2c(n1)cccc2

InChI:

InChI=1/C12H10N2S3/c1-8-13-9(6-15-8)7-16-12-14-10-4-2-3-5-11(10)17-12/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7066 kcal/mol

Physical Properties
Molecular Weight: 278.424 g/mol	logS: -4.47587	SlogP: 4.61992	Reactive groups: 0

Topological Properties
Globularity: 0.0463131	Sterimol/B1: 2.13381	Sterimol/B2: 3.15534	Sterimol/B3: 4.33903
Sterimol/B4: 4.9598	Sterimol/L: 16.4975

Surface and Volume Properties
Accessible surface: 487.218	Positive charged surface: 229.425	Negative charged surface: 257.793	Volume: 242.125
Hydrophobic surface: 400.646	Hydrophilic surface: 86.572

Pharmacophoric Properties
Hydrogen bond donors: 0	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.