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MMsINC code: MMs03352525

Type: Neutral
Formula: C₁₈H₂₁NO₃S

SMILES:

s1cccc1C(O)(C(OC1CCCN(C1)C)=O)c1ccccc1

InChI:

InChI=1/C18H21NO3S/c1-19-11-5-9-15(13-19)22-17(20)18(21,16-10-6-12-23-16)14-7-3-2-4-8-14/h2-4,6-8,10,12,15,21H,5,9,11,13H2,1H3/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0158 kcal/mol

Physical Properties
Molecular Weight: 331.436 g/mol	logS: -3.58891	SlogP: 2.9329	Reactive groups: 0

Topological Properties
Globularity: 0.110843	Sterimol/B1: 3.10876	Sterimol/B2: 3.82652	Sterimol/B3: 4.0622
Sterimol/B4: 8.07861	Sterimol/L: 13.6259

Surface and Volume Properties
Accessible surface: 583.422	Positive charged surface: 376.794	Negative charged surface: 206.628	Volume: 318.5
Hydrophobic surface: 541.108	Hydrophilic surface: 42.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03352526
PUBCHEM-ZINC05699408