MMsINC Database Search


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MMsINC code: MMs02340896

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S₄

SMILES:

S1c2c(N(CCSSCCN3c4c(SC3=O)cccc4)C1=O)cccc2

InChI:

InChI=1/C18H16N2O2S4/c21-17-19(13-5-1-3-7-15(13)25-17)9-11-23-24-12-10-20-14-6-2-4-8-16(14)26-18(20)22/h1-8H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6003 kcal/mol

Physical Properties
Molecular Weight: 420.602 g/mol	logS: -6.72808	SlogP: 5.8324	Reactive groups: 1

Topological Properties
Globularity: 0.187844	Sterimol/B1: 2.66838	Sterimol/B2: 3.21476	Sterimol/B3: 6.20552
Sterimol/B4: 6.87807	Sterimol/L: 15.3604

Surface and Volume Properties
Accessible surface: 630.289	Positive charged surface: 279.719	Negative charged surface: 350.57	Volume: 361.625
Hydrophobic surface: 382.598	Hydrophilic surface: 247.691

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.