MMsINC Database Search


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MMsINC code: MMs01628729

Type: Neutral
Formula: C₂₁H₂₅FN₂O₃S

SMILES:

S(=O)(=O)(N(C)C1CCCCC1)c1cc(ccc1)C(=O)NCc1ccccc1F

InChI:

InChI=1/C21H25FN2O3S/c1-24(18-10-3-2-4-11-18)28(26,27)19-12-7-9-16(14-19)21(25)23-15-17-8-5-6-13-20(17)22/h5-9,12-14,18H,2-4,10-11,15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4079 kcal/mol

Physical Properties
Molecular Weight: 404.506 g/mol	logS: -4.97859	SlogP: 3.9753	Reactive groups: 0

Topological Properties
Globularity: 0.0607271	Sterimol/B1: 2.0131	Sterimol/B2: 3.41449	Sterimol/B3: 5.89871
Sterimol/B4: 6.3419	Sterimol/L: 19.6107

Surface and Volume Properties
Accessible surface: 667.937	Positive charged surface: 402.188	Negative charged surface: 265.749	Volume: 374.375
Hydrophobic surface: 569.415	Hydrophilic surface: 98.522

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.