MMsINC Database Search


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MMsINC code: MMs02032520

Type: Neutral
Formula: C₁₂H₁₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc2CC(=O)N3CCCc(c1)c23)C

InChI:

InChI=1/C12H14N2O3S/c1-18(16,17)13-10-5-8-3-2-4-14-11(15)7-9(6-10)12(8)14/h5-6,13H,2-4,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1845 kcal/mol

Physical Properties
Molecular Weight: 266.321 g/mol	logS: -1.88847	SlogP: 0.89334	Reactive groups: 0

Topological Properties
Globularity: 0.102861	Sterimol/B1: 2.24672	Sterimol/B2: 3.46505	Sterimol/B3: 4.55607
Sterimol/B4: 5.67724	Sterimol/L: 12.9371

Surface and Volume Properties
Accessible surface: 449.327	Positive charged surface: 290.234	Negative charged surface: 159.094	Volume: 231
Hydrophobic surface: 308.952	Hydrophilic surface: 140.375

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.