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CHEMBLOCK-ZINC04576430

MMsINC code: MMs00558220

Type: Ionized
Formula: C₂₁H₁₉FNO₅S-

SMILES:

s1cccc1C(=O)C1C(N(CCCCCC(=O)[O-])C(=O)C1=O)c1ccccc1F

InChI:

InChI=1/C21H20FNO5S/c22-14-8-4-3-7-13(14)18-17(19(26)15-9-6-12-29-15)20(27)21(28)23(18)11-5-1-2-10-16(24)25/h3-4,6-9,12,17-18H,1-2,5,10-11H2,(H,24,25)/p-1/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9738 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.449 g/mol	logS: -4.60611	SlogP: 2.2445	Reactive groups: 0

Topological Properties
Globularity: 0.180861	Sterimol/B1: 2.50052	Sterimol/B2: 4.02511	Sterimol/B3: 6.93357
Sterimol/B4: 8.9891	Sterimol/L: 17.9168

Surface and Volume Properties
Accessible surface: 650.092	Positive charged surface: 326.653	Negative charged surface: 323.439	Volume: 368.75
Hydrophobic surface: 450.922	Hydrophilic surface: 199.17

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

MMs00558213
CHEMBLOCK-ZINC04576430