MMsINC Database Search


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MMsINC code: MMs01559874

Type: Neutral
Formula: C₁₇H₁₄N₄O₃S₂

SMILES:

s1cccc1\C=C\C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1

InChI:

InChI=1/C17H14N4O3S2/c22-16(9-6-14-3-1-12-25-14)20-13-4-7-15(8-5-13)26(23,24)21-17-18-10-2-11-19-17/h1-12H,(H,20,22)(H,18,19,21)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.456 kcal/mol

Physical Properties
Molecular Weight: 386.456 g/mol	logS: -4.8338	SlogP: 2.9908	Reactive groups: 0

Topological Properties
Globularity: 0.0453656	Sterimol/B1: 3.86196	Sterimol/B2: 3.89388	Sterimol/B3: 4.62747
Sterimol/B4: 5.94683	Sterimol/L: 18.611

Surface and Volume Properties
Accessible surface: 619.702	Positive charged surface: 316.043	Negative charged surface: 303.659	Volume: 326.625
Hydrophobic surface: 459.936	Hydrophilic surface: 159.766

Pharmacophoric Properties
Hydrogen bond donors: 2	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.