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MMsINC code: MMs01368984

Type: Neutral
Formula: C₁₉H₂₁NO₅S

SMILES:

S(=O)(=O)(N1CCc2c(cccc2)C1CC(O)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C19H21NO5S/c1-2-25-15-7-9-16(10-8-15)26(23,24)20-12-11-14-5-3-4-6-17(14)18(20)13-19(21)22/h3-10,18H,2,11-13H2,1H3,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0065 kcal/mol

Physical Properties
Molecular Weight: 375.445 g/mol	logS: -3.50556	SlogP: 2.94357	Reactive groups: 0

Topological Properties
Globularity: 0.140881	Sterimol/B1: 3.21859	Sterimol/B2: 4.78635	Sterimol/B3: 5.71645
Sterimol/B4: 5.86767	Sterimol/L: 15.9377

Surface and Volume Properties
Accessible surface: 596.72	Positive charged surface: 361.527	Negative charged surface: 235.192	Volume: 341.25
Hydrophobic surface: 442.251	Hydrophilic surface: 154.469

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01368985
ENAMINE-ZINC03319043