MMsINC Database Search


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MMsINC code: MMs00852828

Type: Neutral
Formula: C₁₂H₁₅N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1c(n[nH]c1C)C

InChI:

InChI=1/C12H15N3O2S/c1-8-4-6-11(7-5-8)15-18(16,17)12-9(2)13-14-10(12)3/h4-7,15H,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6012 kcal/mol

Physical Properties
Molecular Weight: 265.337 g/mol	logS: -2.58346	SlogP: 2.13576	Reactive groups: 0

Topological Properties
Globularity: 0.208045	Sterimol/B1: 3.03775	Sterimol/B2: 4.12572	Sterimol/B3: 4.71177
Sterimol/B4: 4.99164	Sterimol/L: 12.9966

Surface and Volume Properties
Accessible surface: 452.448	Positive charged surface: 264.987	Negative charged surface: 187.46	Volume: 239.75
Hydrophobic surface: 321.164	Hydrophilic surface: 131.284

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.