MMsINC Database Search


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

MMsINC code: MMs01633153

Type: Neutral
Formula: C₁₆H₁₇FN₄O₄S

SMILES:

S(=O)(=O)(N)c1cc([N+](=O)[O-])c(N2CCN(CC2)c2ccccc2F)cc1

InChI:

InChI=1/C16H17FN4O4S/c17-13-3-1-2-4-14(13)19-7-9-20(10-8-19)15-6-5-12(26(18,24)25)11-16(15)21(22)23/h1-6,11H,7-10H2,(H2,18,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.586 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.4947	SlogP: 1.7079	Reactive groups: 0

Topological Properties
Globularity: 0.052261	Sterimol/B1: 3.38949	Sterimol/B2: 3.83503	Sterimol/B3: 4.26177
Sterimol/B4: 5.306	Sterimol/L: 18.0154

Surface and Volume Properties
Accessible surface: 576.806	Positive charged surface: 306.162	Negative charged surface: 270.644	Volume: 314.375
Hydrophobic surface: 360.42	Hydrophilic surface: 216.386

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01633154
ENAMINE-ZINC05688389