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MMsINC code: MMs01589785

Type: Neutral
Formula: C₂₁H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(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/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2205 kcal/mol

Physical Properties
Molecular Weight: 400.499 g/mol	logS: -3.86849	SlogP: 2.4775	Reactive groups: 0

Topological Properties
Globularity: 0.0960551	Sterimol/B1: 3.78272	Sterimol/B2: 3.91833	Sterimol/B3: 5.03195
Sterimol/B4: 6.61958	Sterimol/L: 18.7135

Surface and Volume Properties
Accessible surface: 665.499	Positive charged surface: 442.314	Negative charged surface: 223.185	Volume: 374
Hydrophobic surface: 569.408	Hydrophilic surface: 96.091

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01589786
ENAMINE-ZINC05120641