MMsINC Database Search


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MMsINC code: MMs00286008

Type: Neutral
Formula: C₂₀H₁₂N₂O₂S₂

SMILES:

s1c2c(nc1-c1ccc(O)cc1)cc1sc(nc1c2)-c1ccc(O)cc1

InChI:

InChI=1/C20H12N2O2S2/c23-13-5-1-11(2-6-13)19-21-15-9-18-16(10-17(15)25-19)22-20(26-18)12-3-7-14(24)8-4-12/h1-10,23-24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7139 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -7.40252	SlogP: 5.6512	Reactive groups: 0

Topological Properties
Globularity: 0.00120684	Sterimol/B1: 2.18247	Sterimol/B2: 2.19401	Sterimol/B3: 2.686
Sterimol/B4: 5.23511	Sterimol/L: 21.6711

Surface and Volume Properties
Accessible surface: 607.179	Positive charged surface: 310.923	Negative charged surface: 296.255	Volume: 329.5
Hydrophobic surface: 453.876	Hydrophilic surface: 153.303

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: 0

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Ions/Tautomers related molecules: no related molecules available.