MMsINC Database Search


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

MMsINC code: MMs00108666

Type: Neutral
Formula: C₁₆H₁₅N₃O₄S

SMILES:

s1cccc1C(=O)N1CCN(CC1)C(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H15N3O4S/c20-15(12-3-5-13(6-4-12)19(22)23)17-7-9-18(10-8-17)16(21)14-2-1-11-24-14/h1-6,11H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.46 kcal/mol

Physical Properties
Molecular Weight: 345.379 g/mol	logS: -4.00524	SlogP: 2.2545	Reactive groups: 0

Topological Properties
Globularity: 0.0624482	Sterimol/B1: 3.43478	Sterimol/B2: 3.57387	Sterimol/B3: 3.81722
Sterimol/B4: 4.57942	Sterimol/L: 17.7533

Surface and Volume Properties
Accessible surface: 554.761	Positive charged surface: 276.317	Negative charged surface: 278.445	Volume: 300.25
Hydrophobic surface: 408.465	Hydrophilic surface: 146.296

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.