MMsINC Database Search


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MMsINC code: MMs01621564

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCC1OCCC1

InChI:

InChI=1/C14H20N2O4S/c1-16(2)21(18,19)13-7-5-11(6-8-13)14(17)15-10-12-4-3-9-20-12/h5-8,12H,3-4,9-10H2,1-2H3,(H,15,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5294 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -2.13959	SlogP: 0.8457	Reactive groups: 0

Topological Properties
Globularity: 0.0444017	Sterimol/B1: 2.24027	Sterimol/B2: 2.50754	Sterimol/B3: 4.57398
Sterimol/B4: 6.34402	Sterimol/L: 17.585

Surface and Volume Properties
Accessible surface: 554.663	Positive charged surface: 388.346	Negative charged surface: 166.317	Volume: 287.25
Hydrophobic surface: 447.742	Hydrophilic surface: 106.921

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.