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MMsINC code: MMs01838545

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

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

InChI:

InChI=1/C20H22N2O3S/c1-13-5-10-26-18(13)11-17-19(24)14-3-4-16(23)15(20(14)25-17)12-22-8-6-21(2)7-9-22/h3-5,10-11,23H,6-9,12H2,1-2H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.106 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -4.07186	SlogP: 3.39212	Reactive groups: 1

Topological Properties
Globularity: 0.0675377	Sterimol/B1: 2.55482	Sterimol/B2: 3.22798	Sterimol/B3: 3.73687
Sterimol/B4: 9.20211	Sterimol/L: 16.2043

Surface and Volume Properties
Accessible surface: 619.859	Positive charged surface: 432.73	Negative charged surface: 187.128	Volume: 349.875
Hydrophobic surface: 546.063	Hydrophilic surface: 73.796

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01838546
IBS-ZINC02345230