MMsINC Database Search


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MMsINC code: MMs01463087

Type: Neutral
Formula: C₁₂H₉FN₄O₃S

SMILES:

S(CC(=O)Nc1cc([N+](=O)[O-])ccc1F)c1ncccn1

InChI:

InChI=1/C12H9FN4O3S/c13-9-3-2-8(17(19)20)6-10(9)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)=68.5483 kcal/mol

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

Topological Properties
Globularity: 0.0109419	Sterimol/B1: 2.51566	Sterimol/B2: 2.73723	Sterimol/B3: 4.33401
Sterimol/B4: 5.03434	Sterimol/L: 16.7838

Surface and Volume Properties
Accessible surface: 507.481	Positive charged surface: 264.51	Negative charged surface: 242.972	Volume: 246.875
Hydrophobic surface: 320.552	Hydrophilic surface: 186.929

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.