MMsINC Database Search


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MMsINC code: MMs03642272

Type: Neutral
Formula: C₁₆H₂₃N₃O₄S

SMILES:

S(C(C(C)C)C(=O)NC(C)C)CC(=O)Nc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H23N3O4S/c1-10(2)15(16(21)17-11(3)4)24-9-14(20)18-12-7-5-6-8-13(12)19(22)23/h5-8,10-11,15H,9H2,1-4H3,(H,17,21)(H,18,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.883 kcal/mol

Physical Properties
Molecular Weight: 353.443 g/mol	logS: -4.92682	SlogP: 2.8157	Reactive groups: 0

Topological Properties
Globularity: 0.0264856	Sterimol/B1: 2.24342	Sterimol/B2: 2.75537	Sterimol/B3: 3.41447
Sterimol/B4: 9.32044	Sterimol/L: 17.0181

Surface and Volume Properties
Accessible surface: 611.193	Positive charged surface: 350.386	Negative charged surface: 260.807	Volume: 329.875
Hydrophobic surface: 384.697	Hydrophilic surface: 226.496

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.