MMsINC Database Search


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MMsINC code: MMs00729650

Type: Ionized
Formula: C₁₄H₁₈NO₃S-

SMILES:

S(C(CCCC)C(=O)[O-])CC(=O)Nc1ccccc1

InChI:

InChI=1/C14H19NO3S/c1-2-3-9-12(14(17)18)19-10-13(16)15-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1247 kcal/mol

Physical Properties
Molecular Weight: 280.368 g/mol	logS: -4.39456	SlogP: 1.667	Reactive groups: 0

Topological Properties
Globularity: 0.082701	Sterimol/B1: 2.25222	Sterimol/B2: 3.95188	Sterimol/B3: 4.27685
Sterimol/B4: 7.8728	Sterimol/L: 16.6271

Surface and Volume Properties
Accessible surface: 548.298	Positive charged surface: 316.817	Negative charged surface: 231.481	Volume: 272.375
Hydrophobic surface: 387.038	Hydrophilic surface: 161.26

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00729649
CHEMBRIDGE-ZINC02866587