MMsINC Database Search


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MMsINC code: MMs03210855

Type: Neutral
Formula: C₁₂H₂₀N₂O₂S

SMILES:

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

InChI:

InChI=1/C12H20N2O2S/c1-2-3-4-5-10-14-17(15,16)12-8-6-11(13)7-9-12/h6-9,14H,2-5,10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.04779 kcal/mol

Physical Properties
Molecular Weight: 256.37 g/mol	logS: -3.01838	SlogP: 2.1274	Reactive groups: 0

Topological Properties
Globularity: 0.0615599	Sterimol/B1: 3.04805	Sterimol/B2: 3.46435	Sterimol/B3: 4.19658
Sterimol/B4: 6.16339	Sterimol/L: 15.8345

Surface and Volume Properties
Accessible surface: 515.383	Positive charged surface: 342.401	Negative charged surface: 172.982	Volume: 251
Hydrophobic surface: 346.703	Hydrophilic surface: 168.68

Pharmacophoric Properties
Hydrogen bond donors: 2	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.