MMsINC Database Search


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MMsINC code: MMs01279195

Type: Neutral
Formula: C₁₁H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N(CCCC)C)c1ccc(N)cc1

InChI:

InChI=1/C11H18N2O2S/c1-3-4-9-13(2)16(14,15)11-7-5-10(12)6-8-11/h5-8H,3-4,9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1864 kcal/mol

Physical Properties
Molecular Weight: 242.343 g/mol	logS: -2.06352	SlogP: 1.6894	Reactive groups: 0

Topological Properties
Globularity: 0.162464	Sterimol/B1: 2.19668	Sterimol/B2: 2.69386	Sterimol/B3: 4.90789
Sterimol/B4: 7.89038	Sterimol/L: 11.7646

Surface and Volume Properties
Accessible surface: 454.193	Positive charged surface: 309.211	Negative charged surface: 144.982	Volume: 234.75
Hydrophobic surface: 313.375	Hydrophilic surface: 140.818

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.