MMsINC Database Search


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MMsINC code: MMs03924233

Type: Neutral
Formula: C₁₂H₉NO₅S

SMILES:

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

InChI:

InChI=1/C12H9NO5S/c14-13(15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)19(16,17)18/h1-8H,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5705 kcal/mol

Physical Properties
Molecular Weight: 279.272 g/mol	logS: -4.65156	SlogP: 1.9428	Reactive groups: 0

Topological Properties
Globularity: 0.0126829	Sterimol/B1: 2.42204	Sterimol/B2: 2.58537	Sterimol/B3: 2.9998
Sterimol/B4: 4.8333	Sterimol/L: 15.445

Surface and Volume Properties
Accessible surface: 456.494	Positive charged surface: 154.317	Negative charged surface: 291.106	Volume: 222.375
Hydrophobic surface: 251.869	Hydrophilic surface: 204.625

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03924234
SIAL-ZINC04578823