MMsINC Database Search


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MMsINC code: MMs01011172

Type: Neutral
Formula: C₂₁H₁₈FN₃OS

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccc(F)cc1)C(=O)N1CCCCC1

InChI:

InChI=1/C21H18FN3OS/c22-16-7-4-14(5-8-16)17-13-25-18-9-6-15(12-19(18)27-21(25)23-17)20(26)24-10-2-1-3-11-24/h4-9,12-13H,1-3,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4237 kcal/mol

Physical Properties
Molecular Weight: 379.459 g/mol	logS: -6.39721	SlogP: 4.7691	Reactive groups: 0

Topological Properties
Globularity: 0.0293477	Sterimol/B1: 2.90655	Sterimol/B2: 3.7639	Sterimol/B3: 4.51059
Sterimol/B4: 5.02968	Sterimol/L: 20.0499

Surface and Volume Properties
Accessible surface: 617.238	Positive charged surface: 342.257	Negative charged surface: 274.981	Volume: 345
Hydrophobic surface: 541.282	Hydrophilic surface: 75.956

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.