MMsINC Database Search


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MMsINC code: MMs00009125

Type: Neutral
Formula: C₁₄H₈N₂S₄

SMILES:

s1c2c(nc1SSc1sc3c(n1)cccc3)cccc2

InChI:

InChI=1/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3681 kcal/mol

Physical Properties
Molecular Weight: 332.496 g/mol	logS: -7.90764	SlogP: 5.7054	Reactive groups: 1

Topological Properties
Globularity: 0.0188822	Sterimol/B1: 2.90834	Sterimol/B2: 3.54213	Sterimol/B3: 3.59875
Sterimol/B4: 5.63911	Sterimol/L: 16.272

Surface and Volume Properties
Accessible surface: 525.072	Positive charged surface: 208.746	Negative charged surface: 316.326	Volume: 276.5
Hydrophobic surface: 471.56	Hydrophilic surface: 53.512

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.