MMsINC Database Search


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MMsINC code: MMs03179786

Type: Neutral
Formula: C₁₂H₁₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1C)C(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6539 kcal/mol

Physical Properties
Molecular Weight: 268.337 g/mol	logS: -2.26341	SlogP: 0.87842	Reactive groups: 0

Topological Properties
Globularity: 0.130126	Sterimol/B1: 2.52241	Sterimol/B2: 4.0141	Sterimol/B3: 4.07921
Sterimol/B4: 6.30407	Sterimol/L: 13.3187

Surface and Volume Properties
Accessible surface: 446.777	Positive charged surface: 275.285	Negative charged surface: 171.492	Volume: 239.625
Hydrophobic surface: 285.774	Hydrophilic surface: 161.003

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.