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PUBCHEM-ZINC02990944

MMsINC code: MMs02976125

Type: Ionized
Formula: C₂₁H₁₄FN₂O₃S₂-

SMILES:

S1\C(=C/c2c3c(n(c2)Cc2ccccc2F)cccc3)\C(=O)N(CC(=O)[O-])C1=S

InChI:

InChI=1/C21H15FN2O3S2/c22-16-7-3-1-5-13(16)10-23-11-14(15-6-2-4-8-17(15)23)9-18-20(27)24(12-19(25)26)21(28)29-18/h1-9,11H,10,12H2,(H,25,26)/p-1/b18-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2682 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 425.484 g/mol	logS: -6.74103	SlogP: 3.0462	Reactive groups: 0

Topological Properties
Globularity: 0.0695261	Sterimol/B1: 2.29955	Sterimol/B2: 4.35808	Sterimol/B3: 5.4064
Sterimol/B4: 8.43321	Sterimol/L: 17.4351

Surface and Volume Properties
Accessible surface: 650.916	Positive charged surface: 271.793	Negative charged surface: 373.35	Volume: 365.5
Hydrophobic surface: 414.45	Hydrophilic surface: 236.466

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02976124
PUBCHEM-ZINC02990944