MMsINC Database Search


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MMsINC code: MMs01020534

Type: Neutral
Formula: C₁₃H₁₅N₃O₂S

SMILES:

S(=O)(=O)(N1CCc2[nH]ncc2C1)c1ccc(cc1)C

InChI:

InChI=1/C13H15N3O2S/c1-10-2-4-12(5-3-10)19(17,18)16-7-6-13-11(9-16)8-14-15-13/h2-5,8H,6-7,9H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1009 kcal/mol

Physical Properties
Molecular Weight: 277.348 g/mol	logS: -2.31309	SlogP: 1.73149	Reactive groups: 0

Topological Properties
Globularity: 0.0671742	Sterimol/B1: 2.21352	Sterimol/B2: 4.01896	Sterimol/B3: 4.24514
Sterimol/B4: 5.04264	Sterimol/L: 14.9407

Surface and Volume Properties
Accessible surface: 482.926	Positive charged surface: 305.574	Negative charged surface: 177.352	Volume: 249.5
Hydrophobic surface: 356.553	Hydrophilic surface: 126.373

Pharmacophoric Properties
Hydrogen bond donors: 2	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.