MMsINC Database Search


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MMsINC code: MMs03471882

Type: Neutral
Formula: C₁₉H₁₈FNO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(Oc1ccc(cc1)C(=O)C)=O

InChI:

InChI=1/C19H18FNO6S/c1-13(22)14-2-5-16(6-3-14)27-19(23)15-4-7-17(20)18(12-15)28(24,25)21-8-10-26-11-9-21/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1103 kcal/mol

Physical Properties
Molecular Weight: 407.418 g/mol	logS: -4.31123	SlogP: 2.2684	Reactive groups: 0

Topological Properties
Globularity: 0.043313	Sterimol/B1: 3.16815	Sterimol/B2: 3.50038	Sterimol/B3: 4.37655
Sterimol/B4: 6.54421	Sterimol/L: 20.1415

Surface and Volume Properties
Accessible surface: 635.889	Positive charged surface: 375.809	Negative charged surface: 260.08	Volume: 347.125
Hydrophobic surface: 495.219	Hydrophilic surface: 140.67

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.