MMsINC Database Search


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MMsINC code: MMs00287427

Type: Neutral
Formula: C₁₁H₁₅NO₂S

SMILES:

S1(=O)(=O)CC(NCc2ccccc2)CC1

InChI:

InChI=1/C11H15NO2S/c13-15(14)7-6-11(9-15)12-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1359 kcal/mol

Physical Properties
Molecular Weight: 225.312 g/mol	logS: -1.58716	SlogP: 1.2297	Reactive groups: 0

Topological Properties
Globularity: 0.0683722	Sterimol/B1: 2.74673	Sterimol/B2: 3.59405	Sterimol/B3: 3.67652
Sterimol/B4: 3.76691	Sterimol/L: 13.6781

Surface and Volume Properties
Accessible surface: 438.899	Positive charged surface: 249.213	Negative charged surface: 189.686	Volume: 211.75
Hydrophobic surface: 344.424	Hydrophilic surface: 94.475

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

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

MMs00287428
ASINEX-ZINC03160837