MMsINC Database Search


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MMsINC code: MMs02865046

Type: Neutral
Formula: C₁₂H₁₆N₂O₂S

SMILES:

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

InChI:

InChI=1/C12H16N2O2S/c1-2-12(11(14)16,17-8-10(13)15)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,13,15)(H2,14,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4657 kcal/mol

Physical Properties
Molecular Weight: 252.338 g/mol	logS: -3.43642	SlogP: 1.3072	Reactive groups: 0

Topological Properties
Globularity: 0.214623	Sterimol/B1: 2.55033	Sterimol/B2: 2.571	Sterimol/B3: 5.52777
Sterimol/B4: 5.88109	Sterimol/L: 13.6698

Surface and Volume Properties
Accessible surface: 452.891	Positive charged surface: 278.783	Negative charged surface: 174.108	Volume: 237.75
Hydrophobic surface: 232.889	Hydrophilic surface: 220.002

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.