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MMsINC code: MMs01013920

Type: Neutral
Formula: C₂₁H₁₆FN₃O₂S

SMILES:

S(Cc1ccc(F)cc1)c1nc2c(n1Cc1ccc(cc1)C(O)=O)cncc2

InChI:

InChI=1/C21H16FN3O2S/c22-17-7-3-15(4-8-17)13-28-21-24-18-9-10-23-11-19(18)25(21)12-14-1-5-16(6-2-14)20(26)27/h1-11H,12-13H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6779 kcal/mol

Physical Properties
Molecular Weight: 393.442 g/mol	logS: -5.86377	SlogP: 5.142	Reactive groups: 0

Topological Properties
Globularity: 0.0909675	Sterimol/B1: 3.1307	Sterimol/B2: 4.35686	Sterimol/B3: 4.93642
Sterimol/B4: 8.79317	Sterimol/L: 15.9538

Surface and Volume Properties
Accessible surface: 633.22	Positive charged surface: 367.775	Negative charged surface: 265.444	Volume: 354.875
Hydrophobic surface: 468.398	Hydrophilic surface: 164.822

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01013921
CHEMDIV-ZINC06751054