MMsINC Database Search


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MMsINC code: MMs02333787

Type: Neutral
Formula: C₁₆H₂₃NO₃S

SMILES:

S(C(CC)(C(=O)N)c1ccccc1)C(CCCC)C(O)=O

InChI:

InChI=1/C16H23NO3S/c1-3-5-11-13(14(18)19)21-16(4-2,15(17)20)12-9-7-6-8-10-12/h6-10,13H,3-5,11H2,1-2H3,(H2,17,20)(H,18,19)/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.294 kcal/mol

Physical Properties
Molecular Weight: 309.43 g/mol	logS: -4.71312	SlogP: 3.4653	Reactive groups: 0

Topological Properties
Globularity: 0.133197	Sterimol/B1: 3.37769	Sterimol/B2: 3.48407	Sterimol/B3: 4.44634
Sterimol/B4: 7.37684	Sterimol/L: 14.2185

Surface and Volume Properties
Accessible surface: 540.886	Positive charged surface: 334.805	Negative charged surface: 206.08	Volume: 301.5
Hydrophobic surface: 345.835	Hydrophilic surface: 195.051

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02333788
NCID-ZINC01705153