MMsINC Database Search


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MMsINC code: MMs02703716

Type: Neutral
Formula: C₁₃H₁₆N₂O₃S

SMILES:

S(CCC(=O)N1CCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H16N2O3S/c16-13(14-8-1-2-9-14)7-10-19-12-5-3-11(4-6-12)15(17)18/h3-6H,1-2,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8157 kcal/mol

Physical Properties
Molecular Weight: 280.348 g/mol	logS: -3.69739	SlogP: 2.6994	Reactive groups: 0

Topological Properties
Globularity: 0.0152845	Sterimol/B1: 2.66345	Sterimol/B2: 3.03214	Sterimol/B3: 3.15456
Sterimol/B4: 5.03459	Sterimol/L: 17.6669

Surface and Volume Properties
Accessible surface: 516.01	Positive charged surface: 295.694	Negative charged surface: 220.316	Volume: 256.25
Hydrophobic surface: 366.52	Hydrophilic surface: 149.49

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.