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MMsINC code: MMs00626028

Type: Neutral
Formula: C₁₅H₁₄N₂O₃S

SMILES:

S(CCC(=O)Nc1cc([N+](=O)[O-])ccc1)c1ccccc1

InChI:

InChI=1/C15H14N2O3S/c18-15(9-10-21-14-7-2-1-3-8-14)16-12-5-4-6-13(11-12)17(19)20/h1-8,11H,9-10H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9382 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -5.07486	SlogP: 3.7157	Reactive groups: 0

Topological Properties
Globularity: 0.0176908	Sterimol/B1: 2.66706	Sterimol/B2: 3.24854	Sterimol/B3: 3.30047
Sterimol/B4: 5.04503	Sterimol/L: 18.7872

Surface and Volume Properties
Accessible surface: 543.761	Positive charged surface: 261.128	Negative charged surface: 282.633	Volume: 272.875
Hydrophobic surface: 386.288	Hydrophilic surface: 157.473

Pharmacophoric Properties
Hydrogen bond donors: 1	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.