MMsINC Database Search


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MMsINC code: MMs01228300

Type: Neutral
Formula: C₁₃H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N1C(CCCC1C)C)c1ccc(N)cc1

InChI:

InChI=1/C13H20N2O2S/c1-10-4-3-5-11(2)15(10)18(16,17)13-8-6-12(14)7-9-13/h6-11H,3-5,14H2,1-2H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2879 kcal/mol

Physical Properties
Molecular Weight: 268.381 g/mol	logS: -2.42789	SlogP: 2.2204	Reactive groups: 0

Topological Properties
Globularity: 0.122294	Sterimol/B1: 2.20915	Sterimol/B2: 3.07991	Sterimol/B3: 4.56276
Sterimol/B4: 6.83395	Sterimol/L: 13.5374

Surface and Volume Properties
Accessible surface: 457.003	Positive charged surface: 292.457	Negative charged surface: 164.546	Volume: 252.375
Hydrophobic surface: 313.542	Hydrophilic surface: 143.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.