MMsINC Database Search


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MMsINC code: MMs02811974

Type: Neutral
Formula: C₂₀H₁₇FN₄OS

SMILES:

S(Cc1ccc(F)cc1)c1nnc(n1C)COc1c2ncccc2ccc1

InChI:

InChI=1/C20H17FN4OS/c1-25-18(12-26-17-6-2-4-15-5-3-11-22-19(15)17)23-24-20(25)27-13-14-7-9-16(21)10-8-14/h2-11H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9002 kcal/mol

Physical Properties
Molecular Weight: 380.447 g/mol	logS: -5.80205	SlogP: 5.2657	Reactive groups: 0

Topological Properties
Globularity: 0.0270829	Sterimol/B1: 2.01909	Sterimol/B2: 3.26221	Sterimol/B3: 5.38481
Sterimol/B4: 6.52335	Sterimol/L: 20.5579

Surface and Volume Properties
Accessible surface: 646.192	Positive charged surface: 380.163	Negative charged surface: 261.169	Volume: 348
Hydrophobic surface: 540.463	Hydrophilic surface: 105.729

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.