MMsINC Database Search


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MMsINC code: MMs02305769

Type: Neutral
Formula: C₁₀H₇NO₅S

SMILES:

S(O)(=O)(=O)c1cc2c(cc1)cccc2[N+](=O)[O-]

InChI:

InChI=1/C10H7NO5S/c12-11(13)10-3-1-2-7-4-5-8(6-9(7)10)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)=55.8361 kcal/mol

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

Topological Properties
Globularity: 0.0318422	Sterimol/B1: 2.76741	Sterimol/B2: 2.81579	Sterimol/B3: 3.88696
Sterimol/B4: 5.84673	Sterimol/L: 11.8424

Surface and Volume Properties
Accessible surface: 401.782	Positive charged surface: 135.354	Negative charged surface: 255.614	Volume: 193.125
Hydrophobic surface: 207.329	Hydrophilic surface: 194.453

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

MMs02305770
NCID-ZINC01669716