MMsINC Database Search


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MMsINC code: MMs00132690

Type: Neutral
Formula: C₁₂H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N1CC(CCC1)C)c1ccc(N)cc1

InChI:

InChI=1/C12H18N2O2S/c1-10-3-2-8-14(9-10)17(15,16)12-6-4-11(13)5-7-12/h4-7,10H,2-3,8-9,13H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7447 kcal/mol

Physical Properties
Molecular Weight: 254.354 g/mol	logS: -1.97524	SlogP: 1.6894	Reactive groups: 0

Topological Properties
Globularity: 0.214897	Sterimol/B1: 2.20939	Sterimol/B2: 3.52834	Sterimol/B3: 5.08179
Sterimol/B4: 6.57494	Sterimol/L: 12.2417

Surface and Volume Properties
Accessible surface: 453.814	Positive charged surface: 301.743	Negative charged surface: 152.071	Volume: 239.75
Hydrophobic surface: 314.595	Hydrophilic surface: 139.219

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.