MMsINC Database Search


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MMsINC code: MMs01220468

Type: Neutral
Formula: C₁₃H₁₇NO₂S

SMILES:

S1C(C)C(=O)N(CCO)C1c1ccccc1C

InChI:

InChI=1/C13H17NO2S/c1-9-5-3-4-6-11(9)13-14(7-8-15)12(16)10(2)17-13/h3-6,10,13,15H,7-8H2,1-2H3/t10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9493 kcal/mol

Physical Properties
Molecular Weight: 251.35 g/mol	logS: -3.04506	SlogP: 2.04532	Reactive groups: 0

Topological Properties
Globularity: 0.311394	Sterimol/B1: 2.11359	Sterimol/B2: 4.80296	Sterimol/B3: 5.01203
Sterimol/B4: 6.62795	Sterimol/L: 11.8515

Surface and Volume Properties
Accessible surface: 458.522	Positive charged surface: 292.117	Negative charged surface: 166.405	Volume: 243.75
Hydrophobic surface: 339.064	Hydrophilic surface: 119.458

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