MMsINC Database Search


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MMsINC code: MMs00458612

Type: Neutral
Formula: C₁₇H₁₄N₄O₆S

SMILES:

S(O)(=O)(=O)c1ccc(-n2nc(C)c(N=Nc3ccc(cc3)C(O)=O)c2O)cc1

InChI:

InChI=1/C17H14N4O6S/c1-10-15(19-18-12-4-2-11(3-5-12)17(23)24)16(22)21(20-10)13-6-8-14(9-7-13)28(25,26)27/h2-9,22H,1H3,(H,23,24)(H,25,26,27)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.749 kcal/mol

Physical Properties
Molecular Weight: 402.387 g/mol	logS: -3.71376	SlogP: 2.68092	Reactive groups: 0

Topological Properties
Globularity: 0.0130191	Sterimol/B1: 2.26542	Sterimol/B2: 2.53613	Sterimol/B3: 3.43168
Sterimol/B4: 8.49685	Sterimol/L: 20.9688

Surface and Volume Properties
Accessible surface: 640.132	Positive charged surface: 316.8	Negative charged surface: 323.332	Volume: 330.125
Hydrophobic surface: 378.948	Hydrophilic surface: 261.184

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 9	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

MMs00458613
AURORAFEINCHEMIE-ZINC03956875