MMsINC Database Search


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MMsINC code: MMs02875905

Type: Neutral
Formula: C₁₁H₁₇NO₃S

SMILES:

S(=O)(=O)(NCCC)c1cc(C)c(OC)cc1

InChI:

InChI=1/C11H17NO3S/c1-4-7-12-16(13,14)10-5-6-11(15-3)9(2)8-10/h5-6,8,12H,4,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5814 kcal/mol

Physical Properties
Molecular Weight: 243.327 g/mol	logS: -1.96269	SlogP: 1.69192	Reactive groups: 0

Topological Properties
Globularity: 0.136204	Sterimol/B1: 2.56294	Sterimol/B2: 3.11879	Sterimol/B3: 5.55404
Sterimol/B4: 6.1746	Sterimol/L: 13.984

Surface and Volume Properties
Accessible surface: 472.991	Positive charged surface: 317.832	Negative charged surface: 155.159	Volume: 229.875
Hydrophobic surface: 363.59	Hydrophilic surface: 109.401

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.