MMsINC Database Search


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MMsINC code: MMs01015391

Type: Neutral
Formula: C₂₃H₂₁FN₄OS

SMILES:

S(Cc1cc(F)ccc1)c1nc2c(n1CC(=O)Nc1cc(cc(c1)C)C)cncc2

InChI:

InChI=1/C23H21FN4OS/c1-15-8-16(2)10-19(9-15)26-22(29)13-28-21-12-25-7-6-20(21)27-23(28)30-14-17-4-3-5-18(24)11-17/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)=73.9712 kcal/mol

Physical Properties
Molecular Weight: 420.512 g/mol	logS: -7.07074	SlogP: 5.65104	Reactive groups: 0

Topological Properties
Globularity: 0.112269	Sterimol/B1: 2.9129	Sterimol/B2: 5.14592	Sterimol/B3: 5.53192
Sterimol/B4: 9.4278	Sterimol/L: 17.4775

Surface and Volume Properties
Accessible surface: 712.797	Positive charged surface: 440.178	Negative charged surface: 272.619	Volume: 392.375
Hydrophobic surface: 614.865	Hydrophilic surface: 97.932

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.