MMsINC Database Search


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MMsINC code: MMs00078581

Type: Neutral
Formula: C₁₂H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCCCC1C)c1ccc(N)cc1

InChI:

InChI=1/C12H18N2O2S/c1-10-4-2-3-9-14(10)17(15,16)12-7-5-11(13)6-8-12/h5-8,10H,2-4,9,13H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.999 kcal/mol

Physical Properties
Molecular Weight: 254.354 g/mol	logS: -2.10068	SlogP: 1.8319	Reactive groups: 0

Topological Properties
Globularity: 0.101544	Sterimol/B1: 2.34026	Sterimol/B2: 3.5835	Sterimol/B3: 3.95728
Sterimol/B4: 6.00279	Sterimol/L: 13.5442

Surface and Volume Properties
Accessible surface: 445.904	Positive charged surface: 295.788	Negative charged surface: 150.116	Volume: 234.375
Hydrophobic surface: 321.698	Hydrophilic surface: 124.206

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

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.