MMsINC Database Search


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MMsINC code: MMs02375719

Type: Neutral
Formula: C₁₁H₁₅NO₂S

SMILES:

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

InChI:

InChI=1/C11H15NO2S/c1-8(10(12)11(13)14)15-7-9-5-3-2-4-6-9/h2-6,8,10H,7,12H2,1H3,(H,13,14)/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3364 kcal/mol

Physical Properties
Molecular Weight: 225.312 g/mol	logS: -2.36473	SlogP: 1.9866	Reactive groups: 0

Topological Properties
Globularity: 0.0795877	Sterimol/B1: 2.26762	Sterimol/B2: 2.54116	Sterimol/B3: 4.73983
Sterimol/B4: 4.78229	Sterimol/L: 14.3102

Surface and Volume Properties
Accessible surface: 444.825	Positive charged surface: 258.182	Negative charged surface: 186.643	Volume: 217.5
Hydrophobic surface: 269.957	Hydrophilic surface: 174.868

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: no related molecules available.