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MMsINC code: MMs01589786

Type: Ionized
Formula: C₂₁H₂₅N₂O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C\C=C\c1ccccc1)c1cc2OCCOc2cc1

InChI:

InChI=1/C21H24N2O4S/c24-28(25,19-8-9-20-21(17-19)27-16-15-26-20)23-13-11-22(12-14-23)10-4-7-18-5-2-1-3-6-18/h1-9,17H,10-16H2/p+1/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.181 kcal/mol

Physical Properties
Molecular Weight: 401.507 g/mol	logS: -3.8441	SlogP: 1.0604	Reactive groups: 0

Topological Properties
Globularity: 0.120658	Sterimol/B1: 3.77773	Sterimol/B2: 4.93293	Sterimol/B3: 4.9502
Sterimol/B4: 6.45766	Sterimol/L: 17.0185

Surface and Volume Properties
Accessible surface: 653.216	Positive charged surface: 442.055	Negative charged surface: 211.162	Volume: 377.125
Hydrophobic surface: 536.161	Hydrophilic surface: 117.055

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01589785
ENAMINE-ZINC05120641