MMsINC Database Search


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MMsINC code: MMs01292159

Type: Neutral
Formula: C₁₈H₁₈N₂O₆S

SMILES:

S(=O)(=O)(C1(CC1)C(=O)NCC(O)c1ccc([N+](=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C18H18N2O6S/c21-16(13-6-8-14(9-7-13)20(23)24)12-19-17(22)18(10-11-18)27(25,26)15-4-2-1-3-5-15/h1-9,16,21H,10-12H2,(H,19,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3744 kcal/mol

Physical Properties
Molecular Weight: 390.416 g/mol	logS: -4.60611	SlogP: 1.8464	Reactive groups: 0

Topological Properties
Globularity: 0.0754671	Sterimol/B1: 2.41794	Sterimol/B2: 3.60443	Sterimol/B3: 4.2677
Sterimol/B4: 8.81631	Sterimol/L: 16.3691

Surface and Volume Properties
Accessible surface: 590.895	Positive charged surface: 257.854	Negative charged surface: 333.041	Volume: 338.625
Hydrophobic surface: 357.553	Hydrophilic surface: 233.342

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.