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MMsINC code: MMs03031870

Type: Neutral
Formula: C₁₈H₁₉NO₃S

SMILES:

S1CC(NC1c1ccc(OCc2ccccc2C)cc1)C(O)=O

InChI:

InChI=1/C18H19NO3S/c1-12-4-2-3-5-14(12)10-22-15-8-6-13(7-9-15)17-19-16(11-23-17)18(20)21/h2-9,16-17,19H,10-11H2,1H3,(H,20,21)/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4097 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -4.43487	SlogP: 3.72412	Reactive groups: 0

Topological Properties
Globularity: 0.0268619	Sterimol/B1: 2.12011	Sterimol/B2: 3.66832	Sterimol/B3: 3.82446
Sterimol/B4: 7.39963	Sterimol/L: 18.4255

Surface and Volume Properties
Accessible surface: 584.028	Positive charged surface: 328.871	Negative charged surface: 255.157	Volume: 310.75
Hydrophobic surface: 430.627	Hydrophilic surface: 153.401

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03031871
PUBCHEM-ZINC03642574