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MMsINC code: MMs03616992

Type: Neutral
Formula: C₁₈H₂₁NO₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1C)CCCC)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C18H21NO4S/c1-3-4-6-14-9-10-17(13(2)11-14)19-24(22,23)16-8-5-7-15(12-16)18(20)21/h5,7-12,19H,3-4,6H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7571 kcal/mol

Physical Properties
Molecular Weight: 347.435 g/mol	logS: -5.19617	SlogP: 3.83659	Reactive groups: 0

Topological Properties
Globularity: 0.106053	Sterimol/B1: 3.94763	Sterimol/B2: 4.43869	Sterimol/B3: 5.61107
Sterimol/B4: 6.01455	Sterimol/L: 16.2758

Surface and Volume Properties
Accessible surface: 582.919	Positive charged surface: 349.659	Negative charged surface: 233.261	Volume: 326
Hydrophobic surface: 397.863	Hydrophilic surface: 185.056

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03616993
PUBCHEM-ZINC06213702