MMsINC Database Search


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MMsINC code: MMs01511546

Type: Neutral
Formula: C₁₄H₁₉N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1C(C)C)c1c(n[nH]c1C)C

InChI:

InChI=1/C14H19N3O2S/c1-9(2)12-7-5-6-8-13(12)17-20(18,19)14-10(3)15-16-11(14)4/h5-9,17H,1-4H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3055 kcal/mol

Physical Properties
Molecular Weight: 293.391 g/mol	logS: -3.30045	SlogP: 2.95074	Reactive groups: 0

Topological Properties
Globularity: 0.246523	Sterimol/B1: 2.22793	Sterimol/B2: 3.93332	Sterimol/B3: 4.14515
Sterimol/B4: 7.98119	Sterimol/L: 11.0343

Surface and Volume Properties
Accessible surface: 476.888	Positive charged surface: 281.499	Negative charged surface: 195.388	Volume: 271.375
Hydrophobic surface: 315.439	Hydrophilic surface: 161.449

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.