MMsINC Database Search


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

MMsINC code: MMs03197418

Type: Neutral
Formula: C₁₈H₁₉N₃O₅S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccc(cc1)C

InChI:

InChI=1/C18H19N3O5S/c1-13-4-10-16(11-5-13)27(25,26)20-12-2-3-17(20)18(22)19-14-6-8-15(9-7-14)21(23)24/h4-11,17H,2-3,12H2,1H3,(H,19,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.55 kcal/mol

Physical Properties
Molecular Weight: 389.432 g/mol	logS: -5.1114	SlogP: 2.69502	Reactive groups: 0

Topological Properties
Globularity: 0.107164	Sterimol/B1: 2.23253	Sterimol/B2: 3.02038	Sterimol/B3: 5.11577
Sterimol/B4: 10.7065	Sterimol/L: 15.5032

Surface and Volume Properties
Accessible surface: 600.414	Positive charged surface: 315.751	Negative charged surface: 284.663	Volume: 339
Hydrophobic surface: 448.821	Hydrophilic surface: 151.593

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.