MMsINC Database Search


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MMsINC code: MMs01201458

Type: Neutral
Formula: C₂₁H₂₆FNO₄S

SMILES:

S(Oc1ccc(cc1)CN(C(=O)c1cc(F)ccc1)C(CC)C)(=O)(=O)C(C)C

InChI:

InChI=1/C21H26FNO4S/c1-5-16(4)23(21(24)18-7-6-8-19(22)13-18)14-17-9-11-20(12-10-17)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)=375.255 kcal/mol

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

Topological Properties
Globularity: 0.120527	Sterimol/B1: 2.51436	Sterimol/B2: 3.32361	Sterimol/B3: 5.52963
Sterimol/B4: 6.60663	Sterimol/L: 16.4198

Surface and Volume Properties
Accessible surface: 613.973	Positive charged surface: 346.634	Negative charged surface: 267.339	Volume: 368.75
Hydrophobic surface: 451.609	Hydrophilic surface: 162.364

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.