MMsINC Database Search


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MMsINC code: MMs00233914

Type: Neutral
Formula: C₁₂H₁₇NO₃S

SMILES:

S1(=O)(=O)CC(NCCc2ccccc2)C(O)C1

InChI:

InChI=1/C12H17NO3S/c14-12-9-17(15,16)8-11(12)13-7-6-10-4-2-1-3-5-10/h1-5,11-14H,6-9H2/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1121 kcal/mol

Physical Properties
Molecular Weight: 255.338 g/mol	logS: -1.24432	SlogP: -0.02343	Reactive groups: 0

Topological Properties
Globularity: 0.073662	Sterimol/B1: 2.77629	Sterimol/B2: 3.63454	Sterimol/B3: 4.00336
Sterimol/B4: 4.06984	Sterimol/L: 14.6224

Surface and Volume Properties
Accessible surface: 480.04	Positive charged surface: 282.92	Negative charged surface: 197.119	Volume: 234.5
Hydrophobic surface: 351.834	Hydrophilic surface: 128.206

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.