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MMsINC code: MMs00118694

Type: Ionized
Formula: C₁₂H₁₃N₂O₆S-

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)[O-])c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H14N2O6S/c15-12(16)9-2-1-7-13(8-9)21(19,20)11-5-3-10(4-6-11)14(17)18/h3-6,9H,1-2,7-8H2,(H,15,16)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5996 kcal/mol

Physical Properties
Molecular Weight: 313.31 g/mol	logS: -2.65382	SlogP: -0.2546	Reactive groups: 0

Topological Properties
Globularity: 0.273651	Sterimol/B1: 3.98475	Sterimol/B2: 4.43067	Sterimol/B3: 4.55372
Sterimol/B4: 5.70153	Sterimol/L: 12.3986

Surface and Volume Properties
Accessible surface: 464.468	Positive charged surface: 210.816	Negative charged surface: 253.652	Volume: 254.5
Hydrophobic surface: 238.274	Hydrophilic surface: 226.194

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00118693
ASINEX-ZINC00323746