MMsINC Database Search


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MMsINC code: MMs00245801

Type: Neutral
Formula: C₂₁H₁₆FN₃O₂S

SMILES:

s1cccc1C(=O)N(Cc1ccc(F)cc1)CC=1NC(=O)c2c(N=1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.766 kcal/mol

Physical Properties
Molecular Weight: 393.442 g/mol	logS: -5.89548	SlogP: 4.2696	Reactive groups: 0

Topological Properties
Globularity: 0.174402	Sterimol/B1: 2.36585	Sterimol/B2: 3.56032	Sterimol/B3: 5.59878
Sterimol/B4: 8.46207	Sterimol/L: 16.6464

Surface and Volume Properties
Accessible surface: 604.335	Positive charged surface: 314.845	Negative charged surface: 289.49	Volume: 346.125
Hydrophobic surface: 506.788	Hydrophilic surface: 97.547

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.