MMsINC Database Search


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MMsINC code: MMs00813679

Type: Neutral
Formula: C₁₄H₁₆N₂S₆

SMILES:

s1cccc1CN(CCN(Cc1sccc1)C(S)=S)C(S)=S

InChI:

InChI=1/C14H16N2S6/c17-13(18)15(9-11-3-1-7-21-11)5-6-16(14(19)20)10-12-4-2-8-22-12/h1-4,7-8H,5-6,9-10H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.647 kcal/mol

Physical Properties
Molecular Weight: 404.692 g/mol	logS: -7.90548	SlogP: 5.076	Reactive groups: 0

Topological Properties
Globularity: 0.134313	Sterimol/B1: 2.99192	Sterimol/B2: 3.62344	Sterimol/B3: 5.13007
Sterimol/B4: 6.91879	Sterimol/L: 16.1044

Surface and Volume Properties
Accessible surface: 580.699	Positive charged surface: 200.402	Negative charged surface: 380.297	Volume: 346.25
Hydrophobic surface: 366.039	Hydrophilic surface: 214.66

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.