MMsINC Database Search


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MMsINC code: MMs01053293

Type: Neutral
Formula: C₂₃H₂₁FN₄OS

SMILES:

S(Cc1ccc(F)cc1)c1nc2cccnc2n1CC(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C23H21FN4OS/c1-15-5-6-16(2)20(12-15)26-21(29)13-28-22-19(4-3-11-25-22)27-23(28)30-14-17-7-9-18(24)10-8-17/h3-12H,13-14H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.185 kcal/mol

Physical Properties
Molecular Weight: 420.512 g/mol	logS: -7.99435	SlogP: 5.65104	Reactive groups: 0

Topological Properties
Globularity: 0.159465	Sterimol/B1: 2.29414	Sterimol/B2: 3.35119	Sterimol/B3: 7.31031
Sterimol/B4: 10.9749	Sterimol/L: 16.1937

Surface and Volume Properties
Accessible surface: 714.371	Positive charged surface: 432.12	Negative charged surface: 282.251	Volume: 392
Hydrophobic surface: 632.82	Hydrophilic surface: 81.551

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.