MMsINC Database Search


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MMsINC code: MMs01681486

Type: Neutral
Formula: C₁₈H₁₄N₄O₂S₂

SMILES:

s1cc(c2c1nc(nc2NS(=O)(=O)C)-c1ncccc1)-c1ccccc1

InChI:

InChI=1/C18H14N4O2S2/c1-26(23,24)22-17-15-13(12-7-3-2-4-8-12)11-25-18(15)21-16(20-17)14-9-5-6-10-19-14/h2-11H,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9251 kcal/mol

Physical Properties
Molecular Weight: 382.468 g/mol	logS: -6.52461	SlogP: 3.7918	Reactive groups: 0

Topological Properties
Globularity: 0.0531837	Sterimol/B1: 2.09908	Sterimol/B2: 2.52357	Sterimol/B3: 4.43626
Sterimol/B4: 8.83367	Sterimol/L: 16.4426

Surface and Volume Properties
Accessible surface: 571.311	Positive charged surface: 290.389	Negative charged surface: 277.014	Volume: 328.875
Hydrophobic surface: 467.159	Hydrophilic surface: 104.152

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.