MMsINC Database Search


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MMsINC code: MMs03179627

Type: Neutral
Formula: C₁₅H₁₅N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc([N+](=O)[O-])cc1)C)c1ccccc1

InChI:

InChI=1/C15H15N3O5S/c1-17(24(22,23)14-5-3-2-4-6-14)11-15(19)16-12-7-9-13(10-8-12)18(20)21/h2-10H,11H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5182 kcal/mol

Physical Properties
Molecular Weight: 349.367 g/mol	logS: -4.0851	SlogP: 1.854	Reactive groups: 0

Topological Properties
Globularity: 0.0589714	Sterimol/B1: 2.17656	Sterimol/B2: 2.41756	Sterimol/B3: 5.10968
Sterimol/B4: 6.28152	Sterimol/L: 18.6341

Surface and Volume Properties
Accessible surface: 569.391	Positive charged surface: 286.311	Negative charged surface: 283.08	Volume: 297
Hydrophobic surface: 398.366	Hydrophilic surface: 171.025

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

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.