MMsINC Database Search


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MMsINC code: MMs01468567

Type: Neutral
Formula: C₁₇H₁₇FN₂O₅S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCC(=O)Nc1ccc(F)cc1)=O

InChI:

InChI=1/C17H17FN2O5S/c1-20(2)26(23,24)15-9-3-12(4-10-15)17(22)25-11-16(21)19-14-7-5-13(18)6-8-14/h3-10H,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7444 kcal/mol

Physical Properties
Molecular Weight: 380.396 g/mol	logS: -3.97158	SlogP: 1.8715	Reactive groups: 0

Topological Properties
Globularity: 0.02383	Sterimol/B1: 2.3794	Sterimol/B2: 3.00532	Sterimol/B3: 4.43954
Sterimol/B4: 7.12736	Sterimol/L: 19.8762

Surface and Volume Properties
Accessible surface: 633.774	Positive charged surface: 373.373	Negative charged surface: 260.4	Volume: 325
Hydrophobic surface: 493.219	Hydrophilic surface: 140.555

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.