MMsINC Database Search


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MMsINC code: MMs03325494

Type: Neutral
Formula: C₁₅H₁₇N₃O₆S

SMILES:

S(=O)(=O)(NC(C(O)c1ccc([N+](=O)[O-])cc1)CO)c1cc(N)ccc1

InChI:

InChI=1/C15H17N3O6S/c16-11-2-1-3-13(8-11)25(23,24)17-14(9-19)15(20)10-4-6-12(7-5-10)18(21)22/h1-8,14-15,17,19-20H,9,16H2/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1202 kcal/mol

Physical Properties
Molecular Weight: 367.382 g/mol	logS: -3.09679	SlogP: 0.6453	Reactive groups: 0

Topological Properties
Globularity: 0.261401	Sterimol/B1: 2.22416	Sterimol/B2: 2.52078	Sterimol/B3: 6.1657
Sterimol/B4: 6.99545	Sterimol/L: 12.9155

Surface and Volume Properties
Accessible surface: 508.167	Positive charged surface: 273.595	Negative charged surface: 234.572	Volume: 306.875
Hydrophobic surface: 243.351	Hydrophilic surface: 264.816

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.