MMsINC Database Search


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MMsINC code: MMs00104165

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CCNC(=O)C

InChI:

InChI=1/C14H20N2O4S/c1-12(17)15-7-6-13-2-4-14(5-3-13)21(18,19)16-8-10-20-11-9-16/h2-5H,6-11H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3724 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -1.80488	SlogP: 0.38607	Reactive groups: 0

Topological Properties
Globularity: 0.0410043	Sterimol/B1: 2.86731	Sterimol/B2: 3.61792	Sterimol/B3: 3.61894
Sterimol/B4: 4.07918	Sterimol/L: 17.8328

Surface and Volume Properties
Accessible surface: 553.08	Positive charged surface: 374.59	Negative charged surface: 178.49	Volume: 285.875
Hydrophobic surface: 427.63	Hydrophilic surface: 125.45

Pharmacophoric Properties
Hydrogen bond donors: 1	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.