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MMsINC code: MMs01862551

Type: Neutral
Formula: C₁₉H₁₉NO₃S

SMILES:

s1cccc1\C=C\1/Oc2c(ccc(O)c2CN2CCCCC2)C/1=O

InChI:

InChI=1/C19H19NO3S/c21-16-7-6-14-18(22)17(11-13-5-4-10-24-13)23-19(14)15(16)12-20-8-2-1-3-9-20/h4-7,10-11,21H,1-3,8-9,12H2/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4132 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -4.61881	SlogP: 4.3222	Reactive groups: 1

Topological Properties
Globularity: 0.0940167	Sterimol/B1: 2.97045	Sterimol/B2: 3.53906	Sterimol/B3: 3.77578
Sterimol/B4: 8.87089	Sterimol/L: 13.5894

Surface and Volume Properties
Accessible surface: 562.235	Positive charged surface: 349.098	Negative charged surface: 213.137	Volume: 317.875
Hydrophobic surface: 480.939	Hydrophilic surface: 81.296

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

MMs01862552
IBS-ZINC02433138