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MMsINC code: MMs02266683

Type: Neutral
Formula: C₁₂H₂₀N₂S₄

SMILES:

S(SCCN)Cc1ccccc1CSSCCN

InChI:

InChI=1/C12H20N2S4/c13-5-7-15-17-9-11-3-1-2-4-12(11)10-18-16-8-6-14/h1-4H,5-10,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3881 kcal/mol

Physical Properties
Molecular Weight: 320.57 g/mol	logS: -4.90608	SlogP: 3.8996	Reactive groups: 1

Topological Properties
Globularity: 0.0359123	Sterimol/B1: 2.46566	Sterimol/B2: 2.84526	Sterimol/B3: 3.59844
Sterimol/B4: 7.88642	Sterimol/L: 17.1004

Surface and Volume Properties
Accessible surface: 559.537	Positive charged surface: 360.715	Negative charged surface: 198.823	Volume: 300.625
Hydrophobic surface: 296.565	Hydrophilic surface: 262.972

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02266684
NCID-ZINC01617559