MMsINC Database Search


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MMsINC code: MMs02553692

Type: Neutral
Formula: C₁₅H₁₅NO₂S

SMILES:

S(=O)(=O)(\N=C\c1ccccc1)CCc1ccccc1

InChI:

InChI=1/C15H15NO2S/c17-19(18,12-11-14-7-3-1-4-8-14)16-13-15-9-5-2-6-10-15/h1-10,13H,11-12H2/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5982 kcal/mol

Physical Properties
Molecular Weight: 273.356 g/mol	logS: -3.53822	SlogP: 2.67797	Reactive groups: 0

Topological Properties
Globularity: 0.0473341	Sterimol/B1: 3.23085	Sterimol/B2: 3.61713	Sterimol/B3: 3.61907
Sterimol/B4: 5.44896	Sterimol/L: 16.9568

Surface and Volume Properties
Accessible surface: 527.021	Positive charged surface: 275.792	Negative charged surface: 251.229	Volume: 262
Hydrophobic surface: 448.372	Hydrophilic surface: 78.649

Pharmacophoric Properties
Hydrogen bond donors: 0	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.