MMsINC Database Search


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MMsINC code: MMs02340512

Type: Neutral
Formula: C₁₈H₁₂N₂O₂S₂

SMILES:

S(Sc1nc2c(cc1)cccc2O)c1nc2c(cc1)cccc2O

InChI:

InChI=1/C18H12N2O2S2/c21-13-5-1-3-11-7-9-15(19-17(11)13)23-24-16-10-8-12-4-2-6-14(22)18(12)20-16/h1-10,21-22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4022 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -6.40964	SlogP: 4.9936	Reactive groups: 1

Topological Properties
Globularity: 0.0631525	Sterimol/B1: 2.75652	Sterimol/B2: 3.22256	Sterimol/B3: 3.87058
Sterimol/B4: 7.80467	Sterimol/L: 13.6505

Surface and Volume Properties
Accessible surface: 535.026	Positive charged surface: 253.223	Negative charged surface: 270.81	Volume: 309.25
Hydrophobic surface: 453.367	Hydrophilic surface: 81.659

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.