MMsINC Database Search


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MMsINC code: MMs00249385

Type: Neutral
Formula: C₁₅H₁₅N₃O₄S₂

SMILES:

S(=O)(=O)(N)c1ccc(S(=O)(=O)n2c3cc(C)c(cc3nc2)C)cc1

InChI:

InChI=1/C15H15N3O4S2/c1-10-7-14-15(8-11(10)2)18(9-17-14)24(21,22)13-5-3-12(4-6-13)23(16,19)20/h3-9H,1-2H3,(H2,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8771 kcal/mol

Physical Properties
Molecular Weight: 365.434 g/mol	logS: -4.91999	SlogP: 1.53754	Reactive groups: 0

Topological Properties
Globularity: 0.102294	Sterimol/B1: 3.12764	Sterimol/B2: 3.24485	Sterimol/B3: 5.33445
Sterimol/B4: 7.34485	Sterimol/L: 15.3176

Surface and Volume Properties
Accessible surface: 549.438	Positive charged surface: 273.354	Negative charged surface: 276.084	Volume: 301.375
Hydrophobic surface: 331.352	Hydrophilic surface: 218.086

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

MMs00249386
ASINEX-ZINC01367249