MMsINC Database Search


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MMsINC code: MMs02305863

Type: Neutral
Formula: C₁₇H₁₃NO₇S₂

SMILES:

S(O)(=O)(=O)c1cc(NC(=O)c2ccccc2)c2c(c1)cc(S(O)(=O)=O)cc2

InChI:

InChI=1/C17H13NO7S2/c19-17(11-4-2-1-3-5-11)18-16-10-14(27(23,24)25)9-12-8-13(26(20,21)22)6-7-15(12)16/h1-10H,(H,18,19)(H,20,21,22)(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3983 kcal/mol

Physical Properties
Molecular Weight: 407.423 g/mol	logS: -5.33289	SlogP: 1.4541	Reactive groups: 0

Topological Properties
Globularity: 0.0227007	Sterimol/B1: 2.85832	Sterimol/B2: 3.02296	Sterimol/B3: 3.83379
Sterimol/B4: 8.76908	Sterimol/L: 16.4279

Surface and Volume Properties
Accessible surface: 592.833	Positive charged surface: 236.592	Negative charged surface: 346.773	Volume: 316.75
Hydrophobic surface: 323.657	Hydrophilic surface: 269.176

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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

MMs02305864
NCID-ZINC01669797