MMsINC Database Search


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MMsINC code: MMs01489201

Type: Neutral
Formula: C₂₁H₂₄FNO₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(C(OCc2cc(F)c(OC)cc2)=O)c(cc1)C

InChI:

InChI=1/C21H24FNO5S/c1-15-6-8-17(29(25,26)23-10-4-3-5-11-23)13-18(15)21(24)28-14-16-7-9-20(27-2)19(22)12-16/h6-9,12-13H,3-5,10-11,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7701 kcal/mol

Physical Properties
Molecular Weight: 421.489 g/mol	logS: -5.0215	SlogP: 3.94072	Reactive groups: 0

Topological Properties
Globularity: 0.0747417	Sterimol/B1: 2.16745	Sterimol/B2: 2.61248	Sterimol/B3: 5.09575
Sterimol/B4: 11.1626	Sterimol/L: 16.0058

Surface and Volume Properties
Accessible surface: 690.48	Positive charged surface: 449.635	Negative charged surface: 240.845	Volume: 379.125
Hydrophobic surface: 597.781	Hydrophilic surface: 92.699

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.