MMsINC Database Search


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MMsINC code: MMs01399866

Type: Ionized
Formula: C₁₆H₂₂NO₄S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6354 kcal/mol

Physical Properties
Molecular Weight: 324.421 g/mol	logS: -4.01501	SlogP: 1.45842	Reactive groups: 0

Topological Properties
Globularity: 0.141251	Sterimol/B1: 2.40445	Sterimol/B2: 4.6998	Sterimol/B3: 5.67379
Sterimol/B4: 6.51897	Sterimol/L: 14.0269

Surface and Volume Properties
Accessible surface: 522.305	Positive charged surface: 308.169	Negative charged surface: 214.137	Volume: 308.625
Hydrophobic surface: 393.125	Hydrophilic surface: 129.18

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01399865
ENAMINE-ZINC03368029