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MMsINC code: MMs02134626

Type: Neutral
Formula: C₁₅H₂₀N₂O₃S

SMILES:

S(CC(=O)Nc1ccccc1N1CCCCC1)CC(O)=O

InChI:

InChI=1/C15H20N2O3S/c18-14(10-21-11-15(19)20)16-12-6-2-3-7-13(12)17-8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-11H2,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.471 kcal/mol

Physical Properties
Molecular Weight: 308.402 g/mol	logS: -3.25625	SlogP: 2.4332	Reactive groups: 0

Topological Properties
Globularity: 0.0580275	Sterimol/B1: 2.53047	Sterimol/B2: 3.54789	Sterimol/B3: 3.71525
Sterimol/B4: 8.86943	Sterimol/L: 16.6065

Surface and Volume Properties
Accessible surface: 560.606	Positive charged surface: 379.256	Negative charged surface: 181.351	Volume: 290.25
Hydrophobic surface: 389.395	Hydrophilic surface: 171.211

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

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

MMs02134627
MAYBRIDGE-ZINC00117870