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MMsINC code: MMs03506631

Type: Neutral
Formula: C₁₆H₂₁NO₃S

SMILES:

S(Cc1ccccc1)CC(C(=O)N1CCCC1C(O)=O)C

InChI:

InChI=1/C16H21NO3S/c1-12(10-21-11-13-6-3-2-4-7-13)15(18)17-9-5-8-14(17)16(19)20/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,19,20)/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9527 kcal/mol

Physical Properties
Molecular Weight: 307.414 g/mol	logS: -3.04881	SlogP: 2.8979	Reactive groups: 0

Topological Properties
Globularity: 0.0588813	Sterimol/B1: 2.16637	Sterimol/B2: 3.75062	Sterimol/B3: 4.89164
Sterimol/B4: 5.13695	Sterimol/L: 17.447

Surface and Volume Properties
Accessible surface: 563.208	Positive charged surface: 364.103	Negative charged surface: 199.105	Volume: 298.5
Hydrophobic surface: 415.368	Hydrophilic surface: 147.84

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03506632
PUBCHEM-ZINC06036739