MMsINC Database Search


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MMsINC code: MMs01735693

Type: Neutral
Formula: C₁₄H₈N₂S₃

SMILES:

s1c2c(nc1Sc1sc3c(n1)cccc3)cccc2

InChI:

InChI=1/C14H8N2S3/c1-3-7-11-9(5-1)15-13(17-11)19-14-16-10-6-2-4-8-12(10)18-14/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9043 kcal/mol

Physical Properties
Molecular Weight: 300.43 g/mol	logS: -6.80384	SlogP: 5.0572	Reactive groups: 0

Topological Properties
Globularity: 0.0533862	Sterimol/B1: 3.03387	Sterimol/B2: 3.31271	Sterimol/B3: 4.79907
Sterimol/B4: 5.76194	Sterimol/L: 15.6446

Surface and Volume Properties
Accessible surface: 496.736	Positive charged surface: 212.995	Negative charged surface: 283.741	Volume: 258.75
Hydrophobic surface: 442.095	Hydrophilic surface: 54.641

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.