MMsINC Database Search


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

MMsINC code: MMs03160999

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc([N+](=O)[O-])cc1C)c1ccc(cc1)C

InChI:

InChI=1/C18H21N3O4S/c1-14-3-6-17(7-4-14)26(24,25)20-11-9-19(10-12-20)18-8-5-16(21(22)23)13-15(18)2/h3-8,13H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.459 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -4.59365	SlogP: 2.72254	Reactive groups: 0

Topological Properties
Globularity: 0.0658855	Sterimol/B1: 3.46939	Sterimol/B2: 3.56084	Sterimol/B3: 3.74479
Sterimol/B4: 5.80756	Sterimol/L: 19.4

Surface and Volume Properties
Accessible surface: 606.973	Positive charged surface: 329.183	Negative charged surface: 277.79	Volume: 337.5
Hydrophobic surface: 460.949	Hydrophilic surface: 146.024

Pharmacophoric Properties
Hydrogen bond donors: 0	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.