MMsINC Database Search


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MMsINC code: MMs02616753

Type: Neutral
Formula: C₁₂H₁₃NO₂S

SMILES:

s1cc(c2c1cccc2)CC(N)CC(O)=O

InChI:

InChI=1/C12H13NO2S/c13-9(6-12(14)15)5-8-7-16-11-4-2-1-3-10(8)11/h1-4,7,9H,5-6,13H2,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.528 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -2.48946	SlogP: 2.24577	Reactive groups: 0

Topological Properties
Globularity: 0.0816388	Sterimol/B1: 2.5252	Sterimol/B2: 2.88206	Sterimol/B3: 3.86303
Sterimol/B4: 6.54689	Sterimol/L: 13.4396

Surface and Volume Properties
Accessible surface: 434.141	Positive charged surface: 235.612	Negative charged surface: 195.761	Volume: 219.375
Hydrophobic surface: 309.363	Hydrophilic surface: 124.778

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.