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MMsINC code: MMs00913180

Type: Neutral
Formula: C₁₉H₂₁NO₄S

SMILES:

S1CC(NC1c1cc(OCC)c(OCc2ccccc2)cc1)C(O)=O

InChI:

InChI=1/C19H21NO4S/c1-2-23-17-10-14(18-20-15(12-25-18)19(21)22)8-9-16(17)24-11-13-6-4-3-5-7-13/h3-10,15,18,20H,2,11-12H2,1H3,(H,21,22)/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7907 kcal/mol

Physical Properties
Molecular Weight: 359.446 g/mol	logS: -4.33854	SlogP: 3.8144	Reactive groups: 0

Topological Properties
Globularity: 0.0576763	Sterimol/B1: 2.201	Sterimol/B2: 3.82271	Sterimol/B3: 4.13634
Sterimol/B4: 8.89657	Sterimol/L: 18.7679

Surface and Volume Properties
Accessible surface: 646.055	Positive charged surface: 391.561	Negative charged surface: 254.494	Volume: 339.875
Hydrophobic surface: 461.715	Hydrophilic surface: 184.34

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00913181
CHEMDIV-ZINC03642587