MMsINC Database Search


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MMsINC code: MMs00107843

Type: Neutral
Formula: C₁₃H₁₆N₂O₂S

SMILES:

S(=O)(=O)(n1nc(cc1C)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C13H16N2O2S/c1-9-5-6-13(7-10(9)2)18(16,17)15-12(4)8-11(3)14-15/h5-8H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8103 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -3.3365	SlogP: 2.35378	Reactive groups: 0

Topological Properties
Globularity: 0.131421	Sterimol/B1: 2.75527	Sterimol/B2: 3.15883	Sterimol/B3: 5.50973
Sterimol/B4: 5.75983	Sterimol/L: 13.7119

Surface and Volume Properties
Accessible surface: 487.466	Positive charged surface: 263.212	Negative charged surface: 224.255	Volume: 248
Hydrophobic surface: 414.07	Hydrophilic surface: 73.396

Pharmacophoric Properties
Hydrogen bond donors: 0	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.