MMsINC Database Search


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MMsINC code: MMs01589642

Type: Neutral
Formula: C₁₂H₁₇NO₃S

SMILES:

S(=O)(=O)(NC(CC)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C12H17NO3S/c1-4-9(2)13-17(15,16)12-7-5-11(6-8-12)10(3)14/h5-9,13H,4H2,1-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8162 kcal/mol

Physical Properties
Molecular Weight: 255.338 g/mol	logS: -2.39132	SlogP: 1.966	Reactive groups: 0

Topological Properties
Globularity: 0.191234	Sterimol/B1: 2.26858	Sterimol/B2: 2.36065	Sterimol/B3: 5.27973
Sterimol/B4: 6.5162	Sterimol/L: 13.3018

Surface and Volume Properties
Accessible surface: 457.723	Positive charged surface: 259.456	Negative charged surface: 198.267	Volume: 239.5
Hydrophobic surface: 303.938	Hydrophilic surface: 153.785

Pharmacophoric Properties
Hydrogen bond donors: 1	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.