MMsINC Database Search


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MMsINC code: MMs01220469

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)=51.1733 kcal/mol

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

Topological Properties
Globularity: 0.336978	Sterimol/B1: 2.56596	Sterimol/B2: 2.61641	Sterimol/B3: 5.80723
Sterimol/B4: 6.78894	Sterimol/L: 11.8102

Surface and Volume Properties
Accessible surface: 445.663	Positive charged surface: 288.138	Negative charged surface: 157.526	Volume: 244
Hydrophobic surface: 329.746	Hydrophilic surface: 115.917

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.