MMsINC Database Search


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MMsINC code: MMs00141369

Type: Neutral
Formula: C₁₂H₁₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)N)c1ccc(cc1)C

InChI:

InChI=1/C12H16N2O3S/c1-9-4-6-10(7-5-9)18(16,17)14-8-2-3-11(14)12(13)15/h4-7,11H,2-3,8H2,1H3,(H2,13,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9899 kcal/mol

Physical Properties
Molecular Weight: 268.337 g/mol	logS: -2.6033	SlogP: 0.63342	Reactive groups: 0

Topological Properties
Globularity: 0.128142	Sterimol/B1: 2.73648	Sterimol/B2: 4.39199	Sterimol/B3: 4.58749
Sterimol/B4: 5.21868	Sterimol/L: 13.0063

Surface and Volume Properties
Accessible surface: 470.162	Positive charged surface: 288.901	Negative charged surface: 181.261	Volume: 242.375
Hydrophobic surface: 336.953	Hydrophilic surface: 133.209

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