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MMsINC code: MMs01863946

Type: Neutral
Formula: C₂₀H₂₁NO₃S

SMILES:

s1cccc1\C=C/1\Oc2c(ccc(O)c2CN2CCC(CC2)C)C\1=O

InChI:

InChI=1/C20H21NO3S/c1-13-6-8-21(9-7-13)12-16-17(22)5-4-15-19(23)18(24-20(15)16)11-14-3-2-10-25-14/h2-5,10-11,13,22H,6-9,12H2,1H3/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4669 kcal/mol

Physical Properties
Molecular Weight: 355.458 g/mol	logS: -5.13403	SlogP: 4.5682	Reactive groups: 1

Topological Properties
Globularity: 0.169123	Sterimol/B1: 2.17815	Sterimol/B2: 3.76174	Sterimol/B3: 5.24463
Sterimol/B4: 9.28604	Sterimol/L: 13.2171

Surface and Volume Properties
Accessible surface: 580.999	Positive charged surface: 366.636	Negative charged surface: 214.364	Volume: 334.875
Hydrophobic surface: 466.687	Hydrophilic surface: 114.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01863949
IBS-ZINC02437184