MMsINC Database Search


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MMsINC code: MMs01251795

Type: Neutral
Formula: C₁₂H₉FN₄O₃S

SMILES:

S(CC(=O)Nc1cc([N+](=O)[O-])c(F)cc1)c1ncccn1

InChI:

InChI=1/C12H9FN4O3S/c13-9-3-2-8(6-10(9)17(19)20)16-11(18)7-21-12-14-4-1-5-15-12/h1-6H,7H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8811 kcal/mol

Physical Properties
Molecular Weight: 308.293 g/mol	logS: -4.99252	SlogP: 2.2547	Reactive groups: 0

Topological Properties
Globularity: 0.0120053	Sterimol/B1: 2.63813	Sterimol/B2: 2.67254	Sterimol/B3: 4.01712
Sterimol/B4: 4.78713	Sterimol/L: 17.5262

Surface and Volume Properties
Accessible surface: 509.11	Positive charged surface: 271.934	Negative charged surface: 237.176	Volume: 247.625
Hydrophobic surface: 320.876	Hydrophilic surface: 188.234

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.