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MMsINC code: MMs03390667

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(O)(=O)(=O)c1cc(C)c(\N=C\c2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C16H18N2O3S/c1-12-10-15(22(19,20)21)8-9-16(12)17-11-13-4-6-14(7-5-13)18(2)3/h4-11H,1-3H3,(H,19,20,21)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4306 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -3.44757	SlogP: 2.49262	Reactive groups: 0

Topological Properties
Globularity: 0.0227291	Sterimol/B1: 2.30041	Sterimol/B2: 2.5367	Sterimol/B3: 3.59093
Sterimol/B4: 6.29676	Sterimol/L: 18.4207

Surface and Volume Properties
Accessible surface: 561.459	Positive charged surface: 346.524	Negative charged surface: 214.935	Volume: 294.75
Hydrophobic surface: 428.131	Hydrophilic surface: 133.328

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03390668
PUBCHEM-ZINC05798714