MMsINC Database Search


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MMsINC code: MMs01366393

Type: Neutral
Formula: C₂₁H₂₂FNO₅S

SMILES:

S(CCC(NC(=O)c1ccccc1OC)C(OCC(=O)c1ccc(F)cc1)=O)C

InChI:

InChI=1/C21H22FNO5S/c1-27-19-6-4-3-5-16(19)20(25)23-17(11-12-29-2)21(26)28-13-18(24)14-7-9-15(22)10-8-14/h3-10,17H,11-13H2,1-2H3,(H,23,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.767 kcal/mol

Physical Properties
Molecular Weight: 419.473 g/mol	logS: -5.57744	SlogP: 3.1119	Reactive groups: 0

Topological Properties
Globularity: 0.0400053	Sterimol/B1: 2.15649	Sterimol/B2: 5.5269	Sterimol/B3: 5.63036
Sterimol/B4: 6.9956	Sterimol/L: 20.041

Surface and Volume Properties
Accessible surface: 721.555	Positive charged surface: 420.858	Negative charged surface: 300.697	Volume: 381.25
Hydrophobic surface: 590.357	Hydrophilic surface: 131.198

Pharmacophoric Properties
Hydrogen bond donors: 1	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.