MMsINC Database Search


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MMsINC code: MMs01296525

Type: Neutral
Formula: C₂₅H₁₈N₄O₂S₃

SMILES:

S1C(=C(SC1=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H18N4O2S3/c30-34(31,29-24-26-16-7-17-27-24)21-14-12-20(13-15-21)28-25-32-22(18-8-3-1-4-9-18)23(33-25)19-10-5-2-6-11-19/h1-17H,(H,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.331 kcal/mol

Physical Properties
Molecular Weight: 502.643 g/mol	logS: -8.23278	SlogP: 6.2709	Reactive groups: 0

Topological Properties
Globularity: 0.10841	Sterimol/B1: 2.40689	Sterimol/B2: 5.09405	Sterimol/B3: 5.60566
Sterimol/B4: 8.37841	Sterimol/L: 19.8364

Surface and Volume Properties
Accessible surface: 740.081	Positive charged surface: 402.732	Negative charged surface: 337.349	Volume: 437.5
Hydrophobic surface: 550.409	Hydrophilic surface: 189.672

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.