MMsINC Database Search


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MMsINC code: MMs00892914

Type: Neutral
Formula: C₁₃H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1C)C)c1c(n[nH]c1C)C

InChI:

InChI=1/C13H17N3O2S/c1-8-5-6-9(2)12(7-8)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)=64.2549 kcal/mol

Physical Properties
Molecular Weight: 279.364 g/mol	logS: -2.74393	SlogP: 2.44418	Reactive groups: 0

Topological Properties
Globularity: 0.200437	Sterimol/B1: 3.53628	Sterimol/B2: 3.90492	Sterimol/B3: 3.96856
Sterimol/B4: 6.87994	Sterimol/L: 12.4203

Surface and Volume Properties
Accessible surface: 460.981	Positive charged surface: 263.294	Negative charged surface: 197.688	Volume: 256.5
Hydrophobic surface: 331.377	Hydrophilic surface: 129.604

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.