MMsINC Database Search


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MMsINC code: MMs01053175

Type: Neutral
Formula: C₂₃H₂₁FN₄OS

SMILES:

S(Cc1ccc(cc1)C(=O)NCC)c1nc2cccnc2n1Cc1cc(F)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6077 kcal/mol

Physical Properties
Molecular Weight: 420.512 g/mol	logS: -7.60477	SlogP: 5.1935	Reactive groups: 0

Topological Properties
Globularity: 0.0453557	Sterimol/B1: 2.48087	Sterimol/B2: 4.80524	Sterimol/B3: 5.38112
Sterimol/B4: 6.62558	Sterimol/L: 20.2473

Surface and Volume Properties
Accessible surface: 711.879	Positive charged surface: 438.575	Negative charged surface: 273.304	Volume: 396.125
Hydrophobic surface: 591.183	Hydrophilic surface: 120.696

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.