MMsINC Database Search


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MMsINC code: MMs01399865

Type: Neutral
Formula: C₁₆H₂₃NO₄S

SMILES:

S(=O)(=O)(N(CC(O)=O)C1CCCCCC1)c1cc(ccc1)C

InChI:

InChI=1/C16H23NO4S/c1-13-7-6-10-15(11-13)22(20,21)17(12-16(18)19)14-8-4-2-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6723 kcal/mol

Physical Properties
Molecular Weight: 325.429 g/mol	logS: -3.75456	SlogP: 2.79312	Reactive groups: 0

Topological Properties
Globularity: 0.119579	Sterimol/B1: 2.79086	Sterimol/B2: 5.18411	Sterimol/B3: 5.21532
Sterimol/B4: 6.04565	Sterimol/L: 14.1879

Surface and Volume Properties
Accessible surface: 533.085	Positive charged surface: 327.284	Negative charged surface: 205.802	Volume: 302.125
Hydrophobic surface: 398.198	Hydrophilic surface: 134.887

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01399866
ENAMINE-ZINC03368029