MMsINC Database Search


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MMsINC code: MMs01538187

Type: Neutral
Formula: C₁₆H₁₉N₃O₂S

SMILES:

S(=O)(=O)(\N=C(/NN(C)C)\c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C16H19N3O2S/c1-13-9-11-15(12-10-13)22(20,21)18-16(17-19(2)3)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.754 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -3.91952	SlogP: 2.19672	Reactive groups: 0

Topological Properties
Globularity: 0.0898182	Sterimol/B1: 3.61067	Sterimol/B2: 3.63382	Sterimol/B3: 4.71792
Sterimol/B4: 6.7933	Sterimol/L: 15.884

Surface and Volume Properties
Accessible surface: 565.203	Positive charged surface: 362.147	Negative charged surface: 203.056	Volume: 299.875
Hydrophobic surface: 532.317	Hydrophilic surface: 32.886

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.