MMsINC Database Search


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MMsINC code: MMs02938238

Type: Neutral
Formula: C₁₃H₂₁NO₃S

SMILES:

S(=O)(=O)(NCCCOC(C)C)c1ccc(cc1)C

InChI:

InChI=1/C13H21NO3S/c1-11(2)17-10-4-9-14-18(15,16)13-7-5-12(3)6-8-13/h5-8,11,14H,4,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7063 kcal/mol

Physical Properties
Molecular Weight: 271.381 g/mol	logS: -2.69561	SlogP: 2.08842	Reactive groups: 0

Topological Properties
Globularity: 0.0710448	Sterimol/B1: 2.35885	Sterimol/B2: 3.42143	Sterimol/B3: 3.82118
Sterimol/B4: 7.65413	Sterimol/L: 16.0047

Surface and Volume Properties
Accessible surface: 542.716	Positive charged surface: 343.114	Negative charged surface: 199.601	Volume: 265.75
Hydrophobic surface: 413.002	Hydrophilic surface: 129.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.