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IBS-ZINC06759553

MMsINC code: MMs01969832

Type: Ionized
Formula: C₂₀H₂₁FNO₃S-

SMILES:

S(CCC(NC(=O)C(C)c1cc(F)c(cc1)-c1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C20H22FNO3S/c1-13(19(23)22-18(20(24)25)10-11-26-2)15-8-9-16(17(21)12-15)14-6-4-3-5-7-14/h3-9,12-13,18H,10-11H2,1-2H3,(H,22,23)(H,24,25)/p-1/t13-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7947 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 374.456 g/mol	logS: -5.96555	SlogP: 2.584	Reactive groups: 0

Topological Properties
Globularity: 0.0683781	Sterimol/B1: 1.98427	Sterimol/B2: 3.04241	Sterimol/B3: 6.24504
Sterimol/B4: 7.2358	Sterimol/L: 19.5833

Surface and Volume Properties
Accessible surface: 646.268	Positive charged surface: 333.455	Negative charged surface: 307.934	Volume: 357.625
Hydrophobic surface: 485.141	Hydrophilic surface: 161.127

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

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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Parent related molecule:

MMs01969831
IBS-ZINC06759553