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MMsINC code: MMs00234311

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S₂

SMILES:

S1\C(=C/c2cc([N+](=O)[O-])ccc2)\C(=O)N(C2CCCCC2)C1=S

InChI:

InChI=1/C16H16N2O3S2/c19-15-14(10-11-5-4-8-13(9-11)18(20)21)23-16(22)17(15)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7H2/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.408 kcal/mol

Physical Properties
Molecular Weight: 348.447 g/mol	logS: -6.49932	SlogP: 4.1287	Reactive groups: 0

Topological Properties
Globularity: 0.0455412	Sterimol/B1: 3.11661	Sterimol/B2: 3.32889	Sterimol/B3: 3.64354
Sterimol/B4: 6.21075	Sterimol/L: 16.4762

Surface and Volume Properties
Accessible surface: 540.188	Positive charged surface: 259.949	Negative charged surface: 280.239	Volume: 300.625
Hydrophobic surface: 350.502	Hydrophilic surface: 189.686

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.