MMsINC Database Search


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MMsINC code: MMs01053342

Type: Neutral
Formula: C₂₁H₁₈FN₃S

SMILES:

S(Cc1ccccc1F)c1nc2cccnc2n1Cc1ccccc1C

InChI:

InChI=1/C21H18FN3S/c1-15-7-2-3-8-16(15)13-25-20-19(11-6-12-23-20)24-21(25)26-14-17-9-4-5-10-18(17)22/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6459 kcal/mol

Physical Properties
Molecular Weight: 363.46 g/mol	logS: -7.60535	SlogP: 5.75222	Reactive groups: 0

Topological Properties
Globularity: 0.149462	Sterimol/B1: 2.13337	Sterimol/B2: 2.85734	Sterimol/B3: 6.56041
Sterimol/B4: 9.90988	Sterimol/L: 15.322

Surface and Volume Properties
Accessible surface: 618.258	Positive charged surface: 363.114	Negative charged surface: 255.144	Volume: 346.125
Hydrophobic surface: 562.219	Hydrophilic surface: 56.039

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.