MMsINC Database Search


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MMsINC code: MMs02316689

Type: Neutral
Formula: C₁₁H₉NO₅S

SMILES:

S(O)(=O)(=O)c1c2c(cccc2[N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C11H9NO5S/c1-7-5-6-10(18(15,16)17)11-8(7)3-2-4-9(11)12(13)14/h2-6H,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.249 kcal/mol

Physical Properties
Molecular Weight: 267.261 g/mol	logS: -4.57698	SlogP: 1.73742	Reactive groups: 0

Topological Properties
Globularity: 0.0429406	Sterimol/B1: 2.81211	Sterimol/B2: 3.23512	Sterimol/B3: 3.49882
Sterimol/B4: 6.23023	Sterimol/L: 10.7911

Surface and Volume Properties
Accessible surface: 402.378	Positive charged surface: 169.838	Negative charged surface: 221.726	Volume: 206.75
Hydrophobic surface: 257.693	Hydrophilic surface: 144.685

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

MMs02316690
NCID-ZINC01683091