MMsINC Database Search


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MMsINC code: MMs03178951

Type: Neutral
Formula: C₁₂H₁₈N₂O₂S

SMILES:

S(=O)(=O)(NCc1ccccc1)N1CCCCC1

InChI:

InChI=1/C12H18N2O2S/c15-17(16,14-9-5-2-6-10-14)13-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.8419 kcal/mol

Physical Properties
Molecular Weight: 254.354 g/mol	logS: -1.69392	SlogP: 1.7733	Reactive groups: 0

Topological Properties
Globularity: 0.0893138	Sterimol/B1: 3.28609	Sterimol/B2: 3.45084	Sterimol/B3: 4.55557
Sterimol/B4: 4.72669	Sterimol/L: 14.9648

Surface and Volume Properties
Accessible surface: 475.956	Positive charged surface: 304.725	Negative charged surface: 171.231	Volume: 239.5
Hydrophobic surface: 395.403	Hydrophilic surface: 80.553

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.