MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00291263

Type: Neutral
Formula: C₁₆H₁₉N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc([N+](=O)[O-])c(NCCCC)cc1

InChI:

InChI=1/C16H19N3O4S/c1-2-3-11-17-15-10-9-14(12-16(15)19(20)21)24(22,23)18-13-7-5-4-6-8-13/h4-10,12,17-18H,2-3,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0266 kcal/mol

Physical Properties
Molecular Weight: 349.411 g/mol	logS: -4.67761	SlogP: 3.6076	Reactive groups: 0

Topological Properties
Globularity: 0.0949113	Sterimol/B1: 4.17391	Sterimol/B2: 4.36026	Sterimol/B3: 4.37889
Sterimol/B4: 7.46224	Sterimol/L: 14.9643

Surface and Volume Properties
Accessible surface: 586.19	Positive charged surface: 321.63	Negative charged surface: 264.56	Volume: 313.5
Hydrophobic surface: 397.255	Hydrophilic surface: 188.935

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.