MMsINC Database Search


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MMsINC code: MMs02783705

Type: Ionized
Formula: C₁₈H₁₆FN₂O₆S-

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C18H17FN2O6S/c19-15-5-4-12(11-16(15)28(25,26)21-6-8-27-9-7-21)17(22)20-14-3-1-2-13(10-14)18(23)24/h1-5,10-11H,6-9H2,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6507 kcal/mol

Physical Properties
Molecular Weight: 407.398 g/mol	logS: -4.08474	SlogP: 0.4624	Reactive groups: 0

Topological Properties
Globularity: 0.0391588	Sterimol/B1: 3.18144	Sterimol/B2: 4.52096	Sterimol/B3: 4.67547
Sterimol/B4: 6.28159	Sterimol/L: 17.501

Surface and Volume Properties
Accessible surface: 618.672	Positive charged surface: 324.489	Negative charged surface: 294.184	Volume: 337
Hydrophobic surface: 410.434	Hydrophilic surface: 208.238

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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:

Parent related molecule:

MMs02783704
PUBCHEM-ZINC01176934