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MMsINC code: MMs03070386

Type: Neutral
Formula: C₂₃H₂₅NO₃S

SMILES:

S(C)c1ccc(cc1)-c1[nH]c2c(cc(OC3CCCCC3)cc2)c1CC(O)=O

InChI:

InChI=1/C23H25NO3S/c1-28-18-10-7-15(8-11-18)23-20(14-22(25)26)19-13-17(9-12-21(19)24-23)27-16-5-3-2-4-6-16/h7-13,16,24H,2-6,14H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1392 kcal/mol

Physical Properties
Molecular Weight: 395.523 g/mol	logS: -6.64375	SlogP: 5.89537	Reactive groups: 0

Topological Properties
Globularity: 0.0384724	Sterimol/B1: 3.14728	Sterimol/B2: 3.30271	Sterimol/B3: 3.62603
Sterimol/B4: 7.8747	Sterimol/L: 18.967

Surface and Volume Properties
Accessible surface: 664.339	Positive charged surface: 402.728	Negative charged surface: 258.313	Volume: 381
Hydrophobic surface: 516.761	Hydrophilic surface: 147.578

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03070387
PUBCHEM-ZINC03752666