MMsINC Database Search


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MMsINC code: MMs01053281

Type: Neutral
Formula: C₂₃H₂₁FN₄OS

SMILES:

S(Cc1ccc(F)cc1)c1nc2cccnc2n1CC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C23H21FN4OS/c1-15-5-10-19(16(2)12-15)26-21(29)13-28-22-20(4-3-11-25-22)27-23(28)30-14-17-6-8-18(24)9-7-17/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)=87.0827 kcal/mol

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

Topological Properties
Globularity: 0.130906	Sterimol/B1: 2.16033	Sterimol/B2: 5.11883	Sterimol/B3: 6.45708
Sterimol/B4: 10.2788	Sterimol/L: 16.5151

Surface and Volume Properties
Accessible surface: 721.034	Positive charged surface: 433.834	Negative charged surface: 287.2	Volume: 392.5
Hydrophobic surface: 637.916	Hydrophilic surface: 83.118

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.