MMsINC Database Search


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MMsINC code: MMs00940592

Type: Neutral
Formula: C₁₁H₁₅NO₂S

SMILES:

S(Cc1ccc(cc1)C)CC(N)C(O)=O

InChI:

InChI=1/C11H15NO2S/c1-8-2-4-9(5-3-8)6-15-7-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1832 kcal/mol

Physical Properties
Molecular Weight: 225.312 g/mol	logS: -2.51144	SlogP: 1.90652	Reactive groups: 0

Topological Properties
Globularity: 0.0506046	Sterimol/B1: 2.56636	Sterimol/B2: 3.39751	Sterimol/B3: 3.91693
Sterimol/B4: 3.94004	Sterimol/L: 15.5462

Surface and Volume Properties
Accessible surface: 466.644	Positive charged surface: 287.496	Negative charged surface: 179.148	Volume: 219.125
Hydrophobic surface: 292.646	Hydrophilic surface: 173.998

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.