MMsINC Database Search


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MMsINC code: MMs02147072

Type: Neutral
Formula: C₁₃H₁₆N₂O₂S

SMILES:

S(=O)(=O)(N(CC)C)c1c2c(ccc1)c(N)ccc2

InChI:

InChI=1/C13H16N2O2S/c1-3-15(2)18(16,17)13-9-5-6-10-11(13)7-4-8-12(10)14/h4-9H,3,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5646 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -3.22441	SlogP: 2.0624	Reactive groups: 0

Topological Properties
Globularity: 0.0883409	Sterimol/B1: 2.78756	Sterimol/B2: 4.77599	Sterimol/B3: 4.84945
Sterimol/B4: 5.21863	Sterimol/L: 13.0236

Surface and Volume Properties
Accessible surface: 448.828	Positive charged surface: 273.002	Negative charged surface: 166.408	Volume: 245.375
Hydrophobic surface: 325.19	Hydrophilic surface: 123.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.