MMsINC Database Search


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MMsINC code: MMs01053179

Type: Neutral
Formula: C₂₃H₂₁FN₄OS

SMILES:

S(Cc1ccc(F)cc1)c1nc2cccnc2n1Cc1ccc(cc1)C(=O)NCC

InChI:

InChI=1/C23H21FN4OS/c1-2-25-22(29)18-9-5-16(6-10-18)14-28-21-20(4-3-13-26-21)27-23(28)30-15-17-7-11-19(24)12-8-17/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)=72.1923 kcal/mol

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

Topological Properties
Globularity: 0.0683864	Sterimol/B1: 2.97006	Sterimol/B2: 4.36055	Sterimol/B3: 4.96271
Sterimol/B4: 9.53058	Sterimol/L: 19.036

Surface and Volume Properties
Accessible surface: 716.478	Positive charged surface: 441.356	Negative charged surface: 275.123	Volume: 394.875
Hydrophobic surface: 590.782	Hydrophilic surface: 125.696

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.