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MMsINC code: MMs02851439

Type: Neutral
Formula: C₁₉H₂₃NO₃S

SMILES:

S1(=O)(=O)c2c(cccc2)C(O)c2c(cccc2)C1CCCN(C)C

InChI:

InChI=1/C19H23NO3S/c1-20(2)13-7-12-17-14-8-3-4-9-15(14)19(21)16-10-5-6-11-18(16)24(17,22)23/h3-6,8-11,17,19,21H,7,12-13H2,1-2H3/t17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127 kcal/mol

Physical Properties
Molecular Weight: 345.463 g/mol	logS: -3.48832	SlogP: 3.1295	Reactive groups: 0

Topological Properties
Globularity: 0.187098	Sterimol/B1: 4.22185	Sterimol/B2: 4.52594	Sterimol/B3: 4.89699
Sterimol/B4: 6.84004	Sterimol/L: 13.941

Surface and Volume Properties
Accessible surface: 560.747	Positive charged surface: 370.241	Negative charged surface: 190.506	Volume: 328.25
Hydrophobic surface: 471.058	Hydrophilic surface: 89.689

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02851440
PUBCHEM-ZINC02014983