MMsINC Database Search


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MMsINC code: MMs02341370

Type: Neutral
Formula: C₁₂H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N\N=C\C(C)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C12H18N2O2S/c1-10-5-7-11(8-6-10)17(15,16)14-13-9-12(2,3)4/h5-9,14H,1-4H3/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1484 kcal/mol

Physical Properties
Molecular Weight: 254.354 g/mol	logS: -2.83133	SlogP: 2.30522	Reactive groups: 0

Topological Properties
Globularity: 0.121097	Sterimol/B1: 2.41535	Sterimol/B2: 3.39861	Sterimol/B3: 4.07742
Sterimol/B4: 7.44042	Sterimol/L: 13.6912

Surface and Volume Properties
Accessible surface: 489.79	Positive charged surface: 291.375	Negative charged surface: 198.415	Volume: 246.375
Hydrophobic surface: 344.535	Hydrophilic surface: 145.255

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.