MMsINC Database Search


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MMsINC code: MMs01797782

Type: Neutral
Formula: C₂₀H₁₇FN₂O₅S

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(F)cc2)\C(=O)N(CC(=O)N2CCOCC2)C1=O

InChI:

InChI=1/C20H17FN2O5S/c21-14-3-1-13(2-4-14)16-6-5-15(28-16)11-17-19(25)23(20(26)29-17)12-18(24)22-7-9-27-10-8-22/h1-6,11H,7-10,12H2/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6916 kcal/mol

Physical Properties
Molecular Weight: 416.429 g/mol	logS: -5.78446	SlogP: 2.9808	Reactive groups: 0

Topological Properties
Globularity: 0.0603237	Sterimol/B1: 3.45253	Sterimol/B2: 3.81234	Sterimol/B3: 4.97636
Sterimol/B4: 8.73383	Sterimol/L: 14.6641

Surface and Volume Properties
Accessible surface: 631.135	Positive charged surface: 354.823	Negative charged surface: 276.312	Volume: 357.625
Hydrophobic surface: 491.169	Hydrophilic surface: 139.966

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.