MMsINC Database Search


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MMsINC code: MMs03689682

Type: Neutral
Formula: C₁₅H₁₂N₄O₂S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(\N=C\c2ncccc2)cc1

InChI:

InChI=1/C15H12N4O2S2/c20-23(21,19-15-17-9-10-22-15)14-6-4-12(5-7-14)18-11-13-3-1-2-8-16-13/h1-11H,(H,17,19)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9186 kcal/mol

Physical Properties
Molecular Weight: 344.419 g/mol	logS: -3.33761	SlogP: 3.0895	Reactive groups: 0

Topological Properties
Globularity: 0.0682852	Sterimol/B1: 3.15703	Sterimol/B2: 4.66583	Sterimol/B3: 4.81592
Sterimol/B4: 5.66542	Sterimol/L: 16.6069

Surface and Volume Properties
Accessible surface: 559.636	Positive charged surface: 315.419	Negative charged surface: 244.216	Volume: 292.125
Hydrophobic surface: 408.151	Hydrophilic surface: 151.485

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: 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.