MMsINC Database Search


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MMsINC code: MMs00852816

Type: Neutral
Formula: C₁₃H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(C)c(cc1)C)c1c(n[nH]c1C)C

InChI:

InChI=1/C13H17N3O2S/c1-8-5-6-12(7-9(8)2)16-19(17,18)13-10(3)14-15-11(13)4/h5-7,16H,1-4H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7991 kcal/mol

Physical Properties
Molecular Weight: 279.364 g/mol	logS: -3.05738	SlogP: 2.44418	Reactive groups: 0

Topological Properties
Globularity: 0.195173	Sterimol/B1: 3.70672	Sterimol/B2: 4.16457	Sterimol/B3: 4.5541
Sterimol/B4: 4.83864	Sterimol/L: 13.1233

Surface and Volume Properties
Accessible surface: 475.272	Positive charged surface: 279.998	Negative charged surface: 195.274	Volume: 256.375
Hydrophobic surface: 342.046	Hydrophilic surface: 133.226

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: no related molecules available.