MMsINC Database Search


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MMsINC code: MMs00905554

Type: Neutral
Formula: C₂₁H₂₇FN₂O₄S

SMILES:

S(=O)(=O)(N(CCC)CCC)c1cc(C(=O)Nc2ccccc2OCC)c(F)cc1

InChI:

InChI=1/C21H27FN2O4S/c1-4-13-24(14-5-2)29(26,27)16-11-12-18(22)17(15-16)21(25)23-19-9-7-8-10-20(19)28-6-3/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8309 kcal/mol

Physical Properties
Molecular Weight: 422.521 g/mol	logS: -4.99896	SlogP: 4.2874	Reactive groups: 0

Topological Properties
Globularity: 0.123558	Sterimol/B1: 2.23148	Sterimol/B2: 3.87315	Sterimol/B3: 7.15112
Sterimol/B4: 7.90406	Sterimol/L: 18.1186

Surface and Volume Properties
Accessible surface: 699.312	Positive charged surface: 428.962	Negative charged surface: 270.35	Volume: 395.75
Hydrophobic surface: 551.627	Hydrophilic surface: 147.685

Pharmacophoric Properties
Hydrogen bond donors: 1	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.