MMsINC Database Search


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MMsINC code: MMs02099081

Type: Neutral
Formula: C₂₅H₁₈N₄O₂S₂

SMILES:

s1c(-c2nc(ncc2S(=O)(=O)c2ccccc2)-c2cccnc2)c(nc1-c1ccccc1)C

InChI:

InChI=1/C25H18N4O2S2/c1-17-23(32-25(28-17)18-9-4-2-5-10-18)22-21(33(30,31)20-12-6-3-7-13-20)16-27-24(29-22)19-11-8-14-26-15-19/h2-16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.146 kcal/mol

Physical Properties
Molecular Weight: 470.577 g/mol	logS: -7.91247	SlogP: 5.47032	Reactive groups: 0

Topological Properties
Globularity: 0.17707	Sterimol/B1: 2.18823	Sterimol/B2: 5.21664	Sterimol/B3: 7.52207
Sterimol/B4: 8.59431	Sterimol/L: 18.1868

Surface and Volume Properties
Accessible surface: 712.81	Positive charged surface: 397.562	Negative charged surface: 309.667	Volume: 418.75
Hydrophobic surface: 631.902	Hydrophilic surface: 80.908

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.