MMsINC Database Search


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MMsINC code: MMs02318697

Type: Ionized
Formula: C₁₀H₆NO₅S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5658 kcal/mol

Physical Properties
Molecular Weight: 252.226 g/mol	logS: -4.17458	SlogP: 1.6521	Reactive groups: 0

Topological Properties
Globularity: 0.0393406	Sterimol/B1: 2.55933	Sterimol/B2: 3.04829	Sterimol/B3: 3.04871
Sterimol/B4: 7.24231	Sterimol/L: 11.8703

Surface and Volume Properties
Accessible surface: 392.653	Positive charged surface: 108.527	Negative charged surface: 273.708	Volume: 191.625
Hydrophobic surface: 210.196	Hydrophilic surface: 182.457

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	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:

Parent related molecule:

MMs02318696
NCID-ZINC01685530