MMsINC Database Search


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MMsINC code: MMs01031536

Type: Neutral
Formula: C₁₂H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N1CC(CCC1)C)c1cc(N)ccc1

InChI:

InChI=1/C12H18N2O2S/c1-10-4-3-7-14(9-10)17(15,16)12-6-2-5-11(13)8-12/h2,5-6,8,10H,3-4,7,9,13H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6519 kcal/mol

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

Topological Properties
Globularity: 0.222563	Sterimol/B1: 2.86677	Sterimol/B2: 3.01563	Sterimol/B3: 5.58712
Sterimol/B4: 5.80845	Sterimol/L: 12.071

Surface and Volume Properties
Accessible surface: 453.453	Positive charged surface: 299.795	Negative charged surface: 153.658	Volume: 238.375
Hydrophobic surface: 313.451	Hydrophilic surface: 140.002

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.