MMsINC Database Search


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MMsINC code: MMs01201657

Type: Neutral
Formula: C₂₁H₂₆FNO₄S

SMILES:

S(Oc1ccc(cc1)CN(C(=O)c1ccccc1F)C(CC)C)(=O)(=O)C(C)C

InChI:

InChI=1/C21H26FNO4S/c1-5-16(4)23(21(24)19-8-6-7-9-20(19)22)14-17-10-12-18(13-11-17)27-28(25,26)15(2)3/h6-13,15-16H,5,14H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=365.759 kcal/mol

Physical Properties
Molecular Weight: 407.506 g/mol	logS: -5.27198	SlogP: 4.65	Reactive groups: 0

Topological Properties
Globularity: 0.109198	Sterimol/B1: 2.53161	Sterimol/B2: 2.55586	Sterimol/B3: 5.92029
Sterimol/B4: 7.8477	Sterimol/L: 15.8672

Surface and Volume Properties
Accessible surface: 615.606	Positive charged surface: 355.689	Negative charged surface: 259.917	Volume: 371.25
Hydrophobic surface: 454.465	Hydrophilic surface: 161.141

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.