MMsINC Database Search


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MMsINC code: MMs02595947

Type: Neutral
Formula: C₂₀H₁₂FN₃O₄S

SMILES:

S\1\C(=C\c2oc(cc2)-c2ccc([N+](=O)[O-])cc2)\C(=O)N/C/1=N\c1cc
c(F)cc1

InChI:

InChI=1/C20H12FN3O4S/c21-13-3-5-14(6-4-13)22-20-23-19(25)18(29-20)11-16-9-10-17(28-16)12-1-7-15(8-2-12)24(26)27/h1-11H,(H,22,23,25)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.64 kcal/mol

Physical Properties
Molecular Weight: 409.397 g/mol	logS: -8.24125	SlogP: 4.8855	Reactive groups: 0

Topological Properties
Globularity: 0.0154258	Sterimol/B1: 3.17482	Sterimol/B2: 3.24908	Sterimol/B3: 4.46205
Sterimol/B4: 6.73668	Sterimol/L: 20.8362

Surface and Volume Properties
Accessible surface: 633.386	Positive charged surface: 285.513	Negative charged surface: 347.872	Volume: 344.375
Hydrophobic surface: 449.732	Hydrophilic surface: 183.654

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

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Ions/Tautomers related molecules: no related molecules available.