MMsINC Database Search


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MMsINC code: MMs01010457

Type: Neutral
Formula: C₂₁H₁₈FN₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1C)-c1nc2n(c1)C=CC=C2C)c1ccc(F)cc1

InChI:

InChI=1/C21H18FN3O2S/c1-14-5-6-16(20-13-25-11-3-4-15(2)21(25)23-20)12-19(14)24-28(26,27)18-9-7-17(22)8-10-18/h3-13,24H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6033 kcal/mol

Physical Properties
Molecular Weight: 395.458 g/mol	logS: -5.14514	SlogP: 4.68602	Reactive groups: 0

Topological Properties
Globularity: 0.153239	Sterimol/B1: 2.80846	Sterimol/B2: 2.84475	Sterimol/B3: 6.67499
Sterimol/B4: 7.45748	Sterimol/L: 15.3764

Surface and Volume Properties
Accessible surface: 624.26	Positive charged surface: 313.678	Negative charged surface: 310.582	Volume: 354.875
Hydrophobic surface: 530.602	Hydrophilic surface: 93.658

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

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Ions/Tautomers related molecules: no related molecules available.