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MMsINC code: MMs03642117

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.52 kcal/mol

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

Topological Properties
Globularity: 0.0856432	Sterimol/B1: 3.9342	Sterimol/B2: 4.3887	Sterimol/B3: 4.71679
Sterimol/B4: 7.36939	Sterimol/L: 16.7622

Surface and Volume Properties
Accessible surface: 614.597	Positive charged surface: 354.442	Negative charged surface: 260.155	Volume: 331
Hydrophobic surface: 392.549	Hydrophilic surface: 222.048

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.