MMsINC Database Search


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

MMsINC code: MMs02206600

Type: Neutral
Formula: C₁₂H₁₆N₄O₄S

SMILES:

S(=O)(=O)(N(C)C)c1cc([N+](=O)[O-])c(N(CCC#N)C)cc1

InChI:

InChI=1/C12H16N4O4S/c1-14(2)21(19,20)10-5-6-11(12(9-10)16(17)18)15(3)8-4-7-13/h5-6,9H,4,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.687 kcal/mol

Physical Properties
Molecular Weight: 312.35 g/mol	logS: -2.27537	SlogP: 1.19498	Reactive groups: 0

Topological Properties
Globularity: 0.141214	Sterimol/B1: 2.88593	Sterimol/B2: 4.92867	Sterimol/B3: 4.98032
Sterimol/B4: 5.4127	Sterimol/L: 13.818

Surface and Volume Properties
Accessible surface: 517.916	Positive charged surface: 322.106	Negative charged surface: 195.81	Volume: 272.375
Hydrophobic surface: 311.589	Hydrophilic surface: 206.327

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.