MMsINC Database Search


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MMsINC code: MMs03676390

Type: Neutral
Formula: C₁₅H₁₆N₂O₂S

SMILES:

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

InChI:

InChI=1/C15H16N2O2S/c18-20(19,15-11-5-2-6-12-15)17-16-13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-13,17H,7,10H2/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5065 kcal/mol

Physical Properties
Molecular Weight: 288.371 g/mol	logS: -3.45603	SlogP: 2.58347	Reactive groups: 0

Topological Properties
Globularity: 0.0791466	Sterimol/B1: 3.34623	Sterimol/B2: 3.47524	Sterimol/B3: 4.321
Sterimol/B4: 5.79027	Sterimol/L: 15.8039

Surface and Volume Properties
Accessible surface: 550.92	Positive charged surface: 299.835	Negative charged surface: 251.085	Volume: 273.625
Hydrophobic surface: 443.48	Hydrophilic surface: 107.44

Pharmacophoric Properties
Hydrogen bond donors: 1	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.