MMsINC Database Search


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MMsINC code: MMs01403663

Type: Neutral
Formula: C₁₃H₁₉NO₂S

SMILES:

S(=O)(=O)(NCCC(C)C)\C=C\c1ccccc1

InChI:

InChI=1/C13H19NO2S/c1-12(2)8-10-14-17(15,16)11-9-13-6-4-3-5-7-13/h3-7,9,11-12,14H,8,10H2,1-2H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.965 kcal/mol

Physical Properties
Molecular Weight: 253.366 g/mol	logS: -2.99889	SlogP: 2.6228	Reactive groups: 0

Topological Properties
Globularity: 0.061899	Sterimol/B1: 2.73805	Sterimol/B2: 3.63553	Sterimol/B3: 4.88433
Sterimol/B4: 6.00409	Sterimol/L: 15.585

Surface and Volume Properties
Accessible surface: 507.732	Positive charged surface: 290.582	Negative charged surface: 217.149	Volume: 250.25
Hydrophobic surface: 380.53	Hydrophilic surface: 127.202

Pharmacophoric Properties
Hydrogen bond donors: 1	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.