MMsINC Database Search


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MMsINC code: MMs00115577

Type: Neutral
Formula: C₁₄H₁₉NO₂S

SMILES:

S(CC(=O)NCC1OCCC1)c1ccc(cc1)C

InChI:

InChI=1/C14H19NO2S/c1-11-4-6-13(7-5-11)18-10-14(16)15-9-12-3-2-8-17-12/h4-7,12H,2-3,8-10H2,1H3,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.407 kcal/mol

Physical Properties
Molecular Weight: 265.377 g/mol	logS: -3.74779	SlogP: 2.38232	Reactive groups: 0

Topological Properties
Globularity: 0.0173396	Sterimol/B1: 2.66283	Sterimol/B2: 2.87257	Sterimol/B3: 3.15267
Sterimol/B4: 5.37805	Sterimol/L: 18.123

Surface and Volume Properties
Accessible surface: 534.542	Positive charged surface: 356.779	Negative charged surface: 177.763	Volume: 264.25
Hydrophobic surface: 440.738	Hydrophilic surface: 93.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.