MMsINC Database Search


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MMsINC code: MMs03215358

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S₂

SMILES:

S(SCc1c(O)c(ncc1C=C)C)Cc1c(O)c(ncc1C=C)C

InChI:

InChI=1/C18H20N2O2S2/c1-5-13-7-19-11(3)17(21)15(13)9-23-24-10-16-14(6-2)8-20-12(4)18(16)22/h5-8,21-22H,1-2,9-10H2,3-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.805 kcal/mol

Physical Properties
Molecular Weight: 360.502 g/mol	logS: -4.1751	SlogP: 5.40504	Reactive groups: 1

Topological Properties
Globularity: 0.0813438	Sterimol/B1: 2.27185	Sterimol/B2: 4.14662	Sterimol/B3: 4.84747
Sterimol/B4: 6.47879	Sterimol/L: 15.4335

Surface and Volume Properties
Accessible surface: 586.529	Positive charged surface: 356.111	Negative charged surface: 230.418	Volume: 339.625
Hydrophobic surface: 390.185	Hydrophilic surface: 196.344

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.