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ENAMINE-ZINC03539231

MMsINC code: MMs01498143

Type: Ionized
Formula: C₂₁H₂₆N₃O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)Nc1ccc(OC)cc1)\C=C\c1ccccc1

InChI:

InChI=1/C21H25N3O4S/c1-28-20-9-7-19(8-10-20)22-21(25)17-23-12-14-24(15-13-23)29(26,27)16-11-18-5-3-2-4-6-18/h2-11,16H,12-15,17H2,1H3,(H,22,25)/p+1/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7024 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -3.5842	SlogP: 0.8349	Reactive groups: 0

Topological Properties
Globularity: 0.0375908	Sterimol/B1: 3.44174	Sterimol/B2: 3.93257	Sterimol/B3: 4.20754
Sterimol/B4: 7.58495	Sterimol/L: 21.4423

Surface and Volume Properties
Accessible surface: 729.212	Positive charged surface: 474.686	Negative charged surface: 254.527	Volume: 396.875
Hydrophobic surface: 596.459	Hydrophilic surface: 132.753

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs01498142
ENAMINE-ZINC03539231