MMsINC Database Search


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

MMsINC code: MMs00561264

Type: Neutral
Formula: C₁₈H₁₈N₄O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1oc2c(n1)cccc2)c1cc([N+](=O)[O-])c(cc1)
C

InChI:

InChI=1/C18H18N4O5S/c1-13-6-7-14(12-16(13)22(23)24)28(25,26)21-10-8-20(9-11-21)18-19-15-4-2-3-5-17(15)27-18/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.936 kcal/mol

Physical Properties
Molecular Weight: 402.431 g/mol	logS: -5.35148	SlogP: 2.55532	Reactive groups: 0

Topological Properties
Globularity: 0.0398251	Sterimol/B1: 2.26309	Sterimol/B2: 3.47176	Sterimol/B3: 5.33067
Sterimol/B4: 5.62684	Sterimol/L: 19.606

Surface and Volume Properties
Accessible surface: 629.943	Positive charged surface: 351.083	Negative charged surface: 278.86	Volume: 341.5
Hydrophobic surface: 451.779	Hydrophilic surface: 178.164

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.