MMsINC Database Search


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MMsINC code: MMs00355878

Type: Neutral
Formula: C₁₆H₁₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCCc2c1cccc2)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C16H16N2O4S/c1-12-8-9-14(11-16(12)18(19)20)23(21,22)17-10-4-6-13-5-2-3-7-15(13)17/h2-3,5,7-9,11H,4,6,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8704 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -4.45864	SlogP: 3.04469	Reactive groups: 0

Topological Properties
Globularity: 0.101408	Sterimol/B1: 2.40795	Sterimol/B2: 4.25812	Sterimol/B3: 5.51949
Sterimol/B4: 5.57745	Sterimol/L: 13.7639

Surface and Volume Properties
Accessible surface: 507.392	Positive charged surface: 261.531	Negative charged surface: 245.862	Volume: 287.625
Hydrophobic surface: 386.375	Hydrophilic surface: 121.017

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.