MMsINC Database Search


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MMsINC code: MMs02318696

Type: Neutral
Formula: C₁₀H₇NO₅S

SMILES:

S(O)(=O)(=O)c1c2c(ccc1)c([N+](=O)[O-])ccc2

InChI:

InChI=1/C10H7NO5S/c12-11(13)9-5-1-4-8-7(9)3-2-6-10(8)17(14,15)16/h1-6H,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0713 kcal/mol

Physical Properties
Molecular Weight: 253.234 g/mol	logS: -4.10306	SlogP: 1.429	Reactive groups: 0

Topological Properties
Globularity: 0.0281578	Sterimol/B1: 2.51571	Sterimol/B2: 2.56177	Sterimol/B3: 3.32151
Sterimol/B4: 7.31252	Sterimol/L: 12.4525

Surface and Volume Properties
Accessible surface: 395.118	Positive charged surface: 134.967	Negative charged surface: 249.337	Volume: 191.75
Hydrophobic surface: 207.827	Hydrophilic surface: 187.291

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

MMs02318697
NCID-ZINC01685530