MMsINC Database Search


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MMsINC code: MMs00880434

Type: Neutral
Formula: C₁₃H₁₅NO₂S

SMILES:

S(=O)(=O)(N1C2CC(C=C2)C1)c1ccc(cc1)C

InChI:

InChI=1/C13H15NO2S/c1-10-2-6-13(7-3-10)17(15,16)14-9-11-4-5-12(14)8-11/h2-7,11-12H,8-9H2,1H3/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4482 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -2.53411	SlogP: 1.94402	Reactive groups: 0

Topological Properties
Globularity: 0.166728	Sterimol/B1: 3.31249	Sterimol/B2: 3.39513	Sterimol/B3: 5.0654
Sterimol/B4: 5.22542	Sterimol/L: 13.0375

Surface and Volume Properties
Accessible surface: 448.976	Positive charged surface: 271.084	Negative charged surface: 177.892	Volume: 234.375
Hydrophobic surface: 360.239	Hydrophilic surface: 88.737

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.