MMsINC Database Search


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MMsINC code: MMs03039609

Type: Neutral
Formula: C₁₂H₁₈N₂O₄S

SMILES:

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

InChI:

InChI=1/C12H18N2O4S/c1-4-18-12(15)11(13)9-5-7-10(8-6-9)19(16,17)14(2)3/h5-8,11H,4,13H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6341 kcal/mol

Physical Properties
Molecular Weight: 286.352 g/mol	logS: -1.69874	SlogP: 0.5953	Reactive groups: 0

Topological Properties
Globularity: 0.139517	Sterimol/B1: 2.21264	Sterimol/B2: 3.70522	Sterimol/B3: 3.84154
Sterimol/B4: 7.92068	Sterimol/L: 12.986

Surface and Volume Properties
Accessible surface: 517.913	Positive charged surface: 354.82	Negative charged surface: 163.094	Volume: 259.375
Hydrophobic surface: 354.628	Hydrophilic surface: 163.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.