MMsINC Database Search


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MMsINC code: MMs00933540

Type: Neutral
Formula: C₁₂H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCO)C)c1ccc(cc1)C

InChI:

InChI=1/C12H18N2O4S/c1-10-3-5-11(6-4-10)19(17,18)14(2)9-12(16)13-7-8-15/h3-6,15H,7-9H2,1-2H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.877 kcal/mol

Physical Properties
Molecular Weight: 286.352 g/mol	logS: -1.74239	SlogP: -0.27598	Reactive groups: 0

Topological Properties
Globularity: 0.131522	Sterimol/B1: 2.28556	Sterimol/B2: 2.96549	Sterimol/B3: 4.66884
Sterimol/B4: 8.79226	Sterimol/L: 12.7171

Surface and Volume Properties
Accessible surface: 507.56	Positive charged surface: 350.406	Negative charged surface: 157.154	Volume: 260.875
Hydrophobic surface: 365.019	Hydrophilic surface: 142.541

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.