MMsINC Database Search


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MMsINC code: MMs01015443

Type: Neutral
Formula: C₂₁H₁₈FN₃OS

SMILES:

S(Cc1ccc(OC)cc1)c1nc2c(n1Cc1ccccc1F)cncc2

InChI:

InChI=1/C21H18FN3OS/c1-26-17-8-6-15(7-9-17)14-27-21-24-19-10-11-23-12-20(19)25(21)13-16-4-2-3-5-18(16)22/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1924 kcal/mol

Physical Properties
Molecular Weight: 379.459 g/mol	logS: -5.94475	SlogP: 5.4524	Reactive groups: 0

Topological Properties
Globularity: 0.0634217	Sterimol/B1: 2.8677	Sterimol/B2: 4.17565	Sterimol/B3: 5.42234
Sterimol/B4: 6.64173	Sterimol/L: 17.1708

Surface and Volume Properties
Accessible surface: 636.161	Positive charged surface: 419.983	Negative charged surface: 216.178	Volume: 354.125
Hydrophobic surface: 559.596	Hydrophilic surface: 76.565

Pharmacophoric Properties
Hydrogen bond donors: 0	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.