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PUBCHEM-ZINC01018801

MMsINC code: MMs02758402

Type: Ionized
Formula: C₂₂H₁₅FNO₄S-

SMILES:

S(CC(=O)Nc1cc(ccc1)C(=O)[O-])C1c2cc(F)ccc2Oc2c1cccc2

InChI:

InChI=1/C22H16FNO4S/c23-14-8-9-19-17(11-14)21(16-6-1-2-7-18(16)28-19)29-12-20(25)24-15-5-3-4-13(10-15)22(26)27/h1-11,21H,12H2,(H,24,25)(H,26,27)/p-1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7947 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.429 g/mol	logS: -7.18843	SlogP: 3.8517	Reactive groups: 0

Topological Properties
Globularity: 0.0689887	Sterimol/B1: 2.48841	Sterimol/B2: 3.65025	Sterimol/B3: 3.67014
Sterimol/B4: 9.82316	Sterimol/L: 17.2326

Surface and Volume Properties
Accessible surface: 645.214	Positive charged surface: 299.582	Negative charged surface: 345.632	Volume: 362.25
Hydrophobic surface: 493.149	Hydrophilic surface: 152.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02758401
PUBCHEM-ZINC01018801