MMsINC Database Search


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MMsINC code: MMs01637178

Type: Ionized
Formula: C₉H₈NO₆S₂-

SMILES:

S(=O)(CC(=O)[O-])c1ccc(S(=O)C)cc1[N+](=O)[O-]

InChI:

InChI=1/C9H9NO6S2/c1-17(15)6-2-3-8(7(4-6)10(13)14)18(16)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/p-1/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4547 kcal/mol

Physical Properties
Molecular Weight: 290.296 g/mol	logS: -3.01174	SlogP: -0.8103	Reactive groups: 0

Topological Properties
Globularity: 0.0816269	Sterimol/B1: 3.02367	Sterimol/B2: 3.52592	Sterimol/B3: 3.74245
Sterimol/B4: 5.85847	Sterimol/L: 12.8666

Surface and Volume Properties
Accessible surface: 442.688	Positive charged surface: 194.444	Negative charged surface: 248.244	Volume: 221.625
Hydrophobic surface: 189.784	Hydrophilic surface: 252.904

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01637177
ENAMINE-ZINC05748938