MMsINC Database Search


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MMsINC code: MMs00482212

Type: Neutral
Formula: C₁₄H₂₀N₂O₃S

SMILES:

S(CCC(N)C(=O)NC(Cc1ccccc1)C(O)=O)C

InChI:

InChI=1/C14H20N2O3S/c1-20-8-7-11(15)13(17)16-12(14(18)19)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5259 kcal/mol

Physical Properties
Molecular Weight: 296.391 g/mol	logS: -2.47333	SlogP: 0.87887	Reactive groups: 0

Topological Properties
Globularity: 0.106803	Sterimol/B1: 2.50123	Sterimol/B2: 4.56438	Sterimol/B3: 5.24834
Sterimol/B4: 6.92416	Sterimol/L: 15.9074

Surface and Volume Properties
Accessible surface: 555.603	Positive charged surface: 337.217	Negative charged surface: 218.386	Volume: 283.125
Hydrophobic surface: 355.927	Hydrophilic surface: 199.676

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

MMs00482213
BACHEM-ZINC01572939