MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00777422

Type: Neutral
Formula: C₁₈H₁₄FNO₅S

SMILES:

S1\C(=C/c2oc(cc2)-c2cc(F)ccc2)\C(=O)N(CC(OCC)=O)C1=O

InChI:

InChI=1/C18H14FNO5S/c1-2-24-16(21)10-20-17(22)15(26-18(20)23)9-13-6-7-14(25-13)11-4-3-5-12(19)8-11/h3-9H,2,10H2,1H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2587 kcal/mol

Physical Properties
Molecular Weight: 375.376 g/mol	logS: -6.16178	SlogP: 3.6851	Reactive groups: 1

Topological Properties
Globularity: 0.0769168	Sterimol/B1: 2.55424	Sterimol/B2: 3.27164	Sterimol/B3: 4.42122
Sterimol/B4: 9.28007	Sterimol/L: 15.0659

Surface and Volume Properties
Accessible surface: 607.874	Positive charged surface: 315.614	Negative charged surface: 292.26	Volume: 318.875
Hydrophobic surface: 439.361	Hydrophilic surface: 168.513

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.