MMsINC Database Search


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MMsINC code: MMs00173148

Type: Neutral
Formula: C₁₄H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NCC(=O)NCC1OCCC1)c1ccc(OC)cc1

InChI:

InChI=1/C14H20N2O5S/c1-20-11-4-6-13(7-5-11)22(18,19)16-10-14(17)15-9-12-3-2-8-21-12/h4-7,12,16H,2-3,8-10H2,1H3,(H,15,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1944 kcal/mol

Physical Properties
Molecular Weight: 328.389 g/mol	logS: -2.14083	SlogP: 0.2687	Reactive groups: 0

Topological Properties
Globularity: 0.0503049	Sterimol/B1: 2.17309	Sterimol/B2: 3.17694	Sterimol/B3: 4.51783
Sterimol/B4: 8.53737	Sterimol/L: 17.0571

Surface and Volume Properties
Accessible surface: 588.316	Positive charged surface: 404.2	Negative charged surface: 184.115	Volume: 293.5
Hydrophobic surface: 432.498	Hydrophilic surface: 155.818

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.