MMsINC Database Search


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MMsINC code: MMs02740308

Type: Neutral
Formula: C₁₂H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCCCC1C)c1ccccc1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.545 kcal/mol

Physical Properties
Molecular Weight: 254.354 g/mol	logS: -2.10068	SlogP: 1.8319	Reactive groups: 0

Topological Properties
Globularity: 0.128003	Sterimol/B1: 2.25751	Sterimol/B2: 3.06913	Sterimol/B3: 4.27576
Sterimol/B4: 6.58815	Sterimol/L: 12.7641

Surface and Volume Properties
Accessible surface: 430.557	Positive charged surface: 277.451	Negative charged surface: 153.106	Volume: 234.125
Hydrophobic surface: 335.404	Hydrophilic surface: 95.153

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.