MMsINC Database Search


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MMsINC code: MMs01299399

Type: Neutral
Formula: C₂₀H₁₂N₂O₂S₂

SMILES:

S(C(=O)C(Sc1c2ncccc2ccc1)=O)c1c2ncccc2ccc1

InChI:

InChI=1/C20H12N2O2S2/c23-19(25-15-9-1-5-13-7-3-11-21-17(13)15)20(24)26-16-10-2-6-14-8-4-12-22-18(14)16/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.221 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -7.17372	SlogP: 4.7206	Reactive groups: 0

Topological Properties
Globularity: 0.0242034	Sterimol/B1: 2.53791	Sterimol/B2: 3.2772	Sterimol/B3: 4.05515
Sterimol/B4: 7.09579	Sterimol/L: 16.7568

Surface and Volume Properties
Accessible surface: 611.289	Positive charged surface: 320.638	Negative charged surface: 279.675	Volume: 331.125
Hydrophobic surface: 479.336	Hydrophilic surface: 131.953

Pharmacophoric Properties
Hydrogen bond donors: 0	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.