MMsINC Database Search


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MMsINC code: MMs02405622

Type: Ionized
Formula: C₁₀H₇N₂O₅S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc1)c([N+](=O)[O-])ccc2N

InChI:

InChI=1/C10H8N2O5S/c11-9-3-4-10(12(13)14)7-2-1-6(5-8(7)9)18(15,16)17/h1-5H,11H2,(H,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2738 kcal/mol

Physical Properties
Molecular Weight: 267.241 g/mol	logS: -3.89546	SlogP: 1.2343	Reactive groups: 0

Topological Properties
Globularity: 0.0309834	Sterimol/B1: 2.84398	Sterimol/B2: 3.19026	Sterimol/B3: 3.21787
Sterimol/B4: 6.6643	Sterimol/L: 11.7376

Surface and Volume Properties
Accessible surface: 418.075	Positive charged surface: 135.647	Negative charged surface: 271.918	Volume: 203.125
Hydrophobic surface: 171.913	Hydrophilic surface: 246.162

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02405621
NCID-ZINC04783152