MMsINC Database Search


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MMsINC code: MMs02509608

Type: Neutral
Formula: C₂₁H₁₅N₃O₆S

SMILES:

S(=O)(=O)(N\N=C/c1c2c([n+]([O-])c3c1cccc3)cccc2)c1cc(C(O)=O)
c(O)cc1

InChI:

InChI=1/C21H15N3O6S/c25-20-10-9-13(11-16(20)21(26)27)31(29,30)23-22-12-17-14-5-1-3-7-18(14)24(28)19-8-4-2-6-15(17)19/h1-12,23,25H,(H,26,27)/b22-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.022 kcal/mol

Physical Properties
Molecular Weight: 437.432 g/mol	logS: -5.8886	SlogP: 2.3426	Reactive groups: 0

Topological Properties
Globularity: 0.0653187	Sterimol/B1: 2.69136	Sterimol/B2: 3.44168	Sterimol/B3: 5.55935
Sterimol/B4: 7.91102	Sterimol/L: 16.605

Surface and Volume Properties
Accessible surface: 623.868	Positive charged surface: 308.689	Negative charged surface: 307.061	Volume: 365.375
Hydrophobic surface: 365.255	Hydrophilic surface: 258.613

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02509609
NCID-ZINC05884129