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MMsINC code: MMs00446883

Type: Neutral
Formula: C₁₂H₁₄N₂O₂S

SMILES:

S=C(N1CCCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H14N2O2S/c15-14(16)11-6-4-10(5-7-11)12(17)13-8-2-1-3-9-13/h4-7H,1-3,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.901 kcal/mol

Physical Properties
Molecular Weight: 250.322 g/mol	logS: -4.4413	SlogP: 2.7562	Reactive groups: 0

Topological Properties
Globularity: 0.0881882	Sterimol/B1: 2.85114	Sterimol/B2: 3.71128	Sterimol/B3: 3.82841
Sterimol/B4: 5.41023	Sterimol/L: 13.7713

Surface and Volume Properties
Accessible surface: 444.026	Positive charged surface: 230.159	Negative charged surface: 213.867	Volume: 227.5
Hydrophobic surface: 302.729	Hydrophilic surface: 141.297

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.