MMsINC Database Search


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MMsINC code: MMs03325497

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4516 kcal/mol

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

Topological Properties
Globularity: 0.135875	Sterimol/B1: 2.40495	Sterimol/B2: 4.45482	Sterimol/B3: 4.68036
Sterimol/B4: 5.77898	Sterimol/L: 16.2206

Surface and Volume Properties
Accessible surface: 561.488	Positive charged surface: 289.149	Negative charged surface: 272.339	Volume: 307.125
Hydrophobic surface: 274.996	Hydrophilic surface: 286.492

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.