MMsINC Database Search


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MMsINC code: MMs02305771

Type: Neutral
Formula: C₁₀H₇NO₅S

SMILES:

S(O)(=O)(=O)c1cc2c(cc1)c([N+](=O)[O-])ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1225 kcal/mol

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

Topological Properties
Globularity: 0.0288964	Sterimol/B1: 2.6165	Sterimol/B2: 2.75144	Sterimol/B3: 2.83872
Sterimol/B4: 6.44702	Sterimol/L: 12.2144

Surface and Volume Properties
Accessible surface: 402.137	Positive charged surface: 136.433	Negative charged surface: 254.89	Volume: 194.5
Hydrophobic surface: 206.622	Hydrophilic surface: 195.515

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02305772
NCID-ZINC01669717