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MMsINC code: MMs00094421

Type: Neutral
Formula: C₁₃H₁₂N₂O₆S

SMILES:

S1CCC(NC(=O)c2cc(cc([N+](=O)[O-])c2)C(OC)=O)C1=O

InChI:

InChI=1/C13H12N2O6S/c1-21-12(17)8-4-7(5-9(6-8)15(19)20)11(16)14-10-2-3-22-13(10)18/h4-6,10H,2-3H2,1H3,(H,14,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9344 kcal/mol

Physical Properties
Molecular Weight: 324.313 g/mol	logS: -4.43277	SlogP: 1.1433	Reactive groups: 0

Topological Properties
Globularity: 0.0282901	Sterimol/B1: 2.76323	Sterimol/B2: 3.15462	Sterimol/B3: 3.97885
Sterimol/B4: 7.02452	Sterimol/L: 16.7581

Surface and Volume Properties
Accessible surface: 534.344	Positive charged surface: 280.002	Negative charged surface: 254.342	Volume: 265.125
Hydrophobic surface: 286.277	Hydrophilic surface: 248.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.