MMsINC Database Search


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MMsINC code: MMs00852818

Type: Neutral
Formula: C₁₃H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(cc(c1)C)C)c1c(n[nH]c1C)C

InChI:

InChI=1/C13H17N3O2S/c1-8-5-9(2)7-12(6-8)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)=54.0659 kcal/mol

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

Topological Properties
Globularity: 0.242188	Sterimol/B1: 2.79228	Sterimol/B2: 3.81007	Sterimol/B3: 4.73619
Sterimol/B4: 7.20034	Sterimol/L: 11.8351

Surface and Volume Properties
Accessible surface: 479.196	Positive charged surface: 288.138	Negative charged surface: 191.058	Volume: 258.375
Hydrophobic surface: 346.313	Hydrophilic surface: 132.883

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.