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ENAMINE-ZINC06582344

MMsINC code: MMs01677148

Type: Ionized
Formula: C₂₂H₁₉N₂O₄S-

SMILES:

S(=O)(=O)(Nc1cc(ccc1)\C=C\c1ncccc1)c1ccc(cc1)CCC(=O)[O-]

InChI:

InChI=1/C22H20N2O4S/c25-22(26)14-10-17-8-12-21(13-9-17)29(27,28)24-20-6-3-4-18(16-20)7-11-19-5-1-2-15-23-19/h1-9,11-13,15-16,24H,10,14H2,(H,25,26)/p-1/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3345 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 407.47 g/mol	logS: -4.36202	SlogP: 2.73527	Reactive groups: 0

Topological Properties
Globularity: 0.0982846	Sterimol/B1: 4.13517	Sterimol/B2: 4.37506	Sterimol/B3: 4.74626
Sterimol/B4: 7.82834	Sterimol/L: 18.384

Surface and Volume Properties
Accessible surface: 687.627	Positive charged surface: 369.285	Negative charged surface: 318.342	Volume: 375.75
Hydrophobic surface: 488.399	Hydrophilic surface: 199.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01677147
ENAMINE-ZINC06582344