MMsINC Database Search


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MMsINC code: MMs00002820

Type: Neutral
Formula: C₁₁H₁₅NO₂S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C

InChI:

InChI=1/C11H15NO2S/c1-10-4-6-11(7-5-10)15(13,14)12-8-2-3-9-12/h4-7H,2-3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0555 kcal/mol

Physical Properties
Molecular Weight: 225.312 g/mol	logS: -2.32474	SlogP: 1.77952	Reactive groups: 0

Topological Properties
Globularity: 0.156081	Sterimol/B1: 2.55667	Sterimol/B2: 3.54762	Sterimol/B3: 3.76229
Sterimol/B4: 5.35726	Sterimol/L: 12.9106

Surface and Volume Properties
Accessible surface: 429.853	Positive charged surface: 267.529	Negative charged surface: 162.324	Volume: 212
Hydrophobic surface: 371.496	Hydrophilic surface: 58.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.