MMsINC Database Search


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

MMsINC code: MMs01244028

Type: Neutral
Formula: C₁₇H₁₃N₅O₅S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C17H13N5O5S/c23-16(12-3-1-4-14(11-12)22(24)25)20-13-5-7-15(8-6-13)28(26,27)21-17-18-9-2-10-19-17/h1-11H,(H,20,23)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2185 kcal/mol

Physical Properties
Molecular Weight: 399.387 g/mol	logS: -5.31154	SlogP: 2.4379	Reactive groups: 0

Topological Properties
Globularity: 0.028836	Sterimol/B1: 2.79001	Sterimol/B2: 3.31449	Sterimol/B3: 3.83923
Sterimol/B4: 7.49547	Sterimol/L: 19.206

Surface and Volume Properties
Accessible surface: 607.861	Positive charged surface: 300.254	Negative charged surface: 307.607	Volume: 326
Hydrophobic surface: 374.263	Hydrophilic surface: 233.598

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.