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MMsINC code: MMs01864594

Type: Neutral
Formula: C₂₁H₂₄N₂O₄S

SMILES:

s1ccc(C)c1\C=C\1/Oc2c(ccc(O)c2CN2CCN(CC2)CCO)C/1=O

InChI:

InChI=1/C21H24N2O4S/c1-14-4-11-28-19(14)12-18-20(26)15-2-3-17(25)16(21(15)27-18)13-23-7-5-22(6-8-23)9-10-24/h2-4,11-12,24-25H,5-10,13H2,1H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.724 kcal/mol

Physical Properties
Molecular Weight: 400.499 g/mol	logS: -3.86932	SlogP: 2.75462	Reactive groups: 1

Topological Properties
Globularity: 0.148132	Sterimol/B1: 3.32665	Sterimol/B2: 4.24682	Sterimol/B3: 4.33471
Sterimol/B4: 9.30459	Sterimol/L: 14.1462

Surface and Volume Properties
Accessible surface: 645.305	Positive charged surface: 438.192	Negative charged surface: 207.113	Volume: 371
Hydrophobic surface: 501.634	Hydrophilic surface: 143.671

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01864595
IBS-ZINC02438837