MMsINC Database Search


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MMsINC code: MMs00521123

Type: Neutral
Formula: C₁₆H₁₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCCc2c1cccc2)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O4S/c19-18(20)15-9-7-13(8-10-15)12-23(21,22)17-11-3-5-14-4-1-2-6-16(14)17/h1-2,4,6-10H,3,5,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3273 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -4.24221	SlogP: 3.14377	Reactive groups: 0

Topological Properties
Globularity: 0.033094	Sterimol/B1: 2.54685	Sterimol/B2: 2.89456	Sterimol/B3: 3.56294
Sterimol/B4: 7.26848	Sterimol/L: 16.1077

Surface and Volume Properties
Accessible surface: 530.881	Positive charged surface: 273.108	Negative charged surface: 257.773	Volume: 290.75
Hydrophobic surface: 402.418	Hydrophilic surface: 128.463

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.