MMsINC Database Search


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MMsINC code: MMs00167890

Type: Neutral
Formula: C₂₃H₂₀FN₅O₂S

SMILES:

S(CC(=O)Nc1ccc(F)cc1)c1nnc(n1-c1ccc(OCC)cc1)-c1cccnc1

InChI:

InChI=1/C23H20FN5O2S/c1-2-31-20-11-9-19(10-12-20)29-22(16-4-3-13-25-14-16)27-28-23(29)32-15-21(30)26-18-7-5-17(24)6-8-18/h3-14H,2,15H2,1H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.568 kcal/mol

Physical Properties
Molecular Weight: 449.51 g/mol	logS: -7.42091	SlogP: 4.5979	Reactive groups: 0

Topological Properties
Globularity: 0.0295261	Sterimol/B1: 2.24256	Sterimol/B2: 2.79202	Sterimol/B3: 4.20283
Sterimol/B4: 12.1195	Sterimol/L: 19.6681

Surface and Volume Properties
Accessible surface: 741.002	Positive charged surface: 441.811	Negative charged surface: 299.19	Volume: 406.625
Hydrophobic surface: 583.279	Hydrophilic surface: 157.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.