MMsINC Database Search


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MMsINC code: MMs00165274

Type: Neutral
Formula: C₁₄H₁₉N₃O₂S

SMILES:

S(=O)(=O)(Nc1c(n(nc1C)CC)C)c1ccc(cc1)C

InChI:

InChI=1/C14H19N3O2S/c1-5-17-12(4)14(11(3)15-17)16-20(18,19)13-8-6-10(2)7-9-13/h6-9,16H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5243 kcal/mol

Physical Properties
Molecular Weight: 293.391 g/mol	logS: -2.80468	SlogP: 2.89546	Reactive groups: 0

Topological Properties
Globularity: 0.221913	Sterimol/B1: 3.23392	Sterimol/B2: 4.67205	Sterimol/B3: 4.79964
Sterimol/B4: 6.16975	Sterimol/L: 14.2008

Surface and Volume Properties
Accessible surface: 507.821	Positive charged surface: 312.528	Negative charged surface: 195.293	Volume: 279.125
Hydrophobic surface: 401.767	Hydrophilic surface: 106.054

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.