MMsINC Database Search


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MMsINC code: MMs00383728

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(=O)(=O)(NC(CN)(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H18N2O2S/c1-15(12-16,13-8-4-2-5-9-13)17-20(18,19)14-10-6-3-7-11-14/h2-11,17H,12,16H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8086 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -3.00933	SlogP: 2.1505	Reactive groups: 0

Topological Properties
Globularity: 0.193857	Sterimol/B1: 2.53401	Sterimol/B2: 4.29801	Sterimol/B3: 5.18296
Sterimol/B4: 5.80462	Sterimol/L: 12.7966

Surface and Volume Properties
Accessible surface: 482.15	Positive charged surface: 270.633	Negative charged surface: 211.517	Volume: 271.25
Hydrophobic surface: 357.242	Hydrophilic surface: 124.908

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.